Compound Detail

CHEMBL2028064

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Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4cc5ccccc5o4)nc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2028064
Phase	Preclinical
Structure Type	MOL
InChI Key	DGDUVGYPWBZNBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.5

MW (Da)

4.32

ALogP

HBA

HBD

123.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.14

EC50 1 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.14	6.3025	73.0	4
Trypanosoma cruzi CHEMBL368	IC50	6.63	6.63	233.7	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.52	6.52	304.8	1
Trypanosoma brucei brucei CHEMBL612851	IC50	6.32	6.32	481.1	1
MRC5 CHEMBL614181	IC50	6.18	6.18	652.8	1
Plasmodium falciparum CHEMBL364	EC50	6.03	6.03	929.0	1
Plasmodium falciparum CHEMBL364	IC50	6.0	5.895	993.8	2
Leishmania infantum CHEMBL612848	IC50	5.36	5.36	4320.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	73.0	nM	7.14	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	233.65	nM	6.63	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	304.75	nM	6.52	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Unchecked	IC50	=	410.0	nM	6.39	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	470.0	nM	6.33	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	481.11	nM	6.32	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
MRC5	IC50	=	652.76	nM	6.18	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Plasmodium falciparum	EC50	=	929.0	nM	6.03	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	993.8	nM	6.0	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	IC50	=	1621.0	nM	5.79	MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen...	-
Leishmania infantum	IC50	=	4320.24	nM	5.36	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	4480.0	nM	5.35	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL2363022	Schistosoma mansoni	9
-	10.6019/CHEMBL3301486	Unchecked	8
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301555	Plasmodium falciparum	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1
-	10.6019/CHEMBL3301448	Entamoeba histolytica	1
-	10.6019/CHEMBL3301448	Toxoplasma gondii	1
-	10.6019/CHEMBL3301451	Plasmodium berghei	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
28242275	10.1016/j.bmcl.2017.01.046	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine