Compound Detail

CHEMBL2028043

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CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2028043
Phase	Preclinical
Structure Type	MOL
InChI Key	MFSAGTMHCKNNCQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.3

MW (Da)

0.31

ALogP

HBA

HBD

109.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.05

EC50 1 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.05	5.585	90.0	4
Trypanosoma brucei brucei CHEMBL612851	IC50	6.55	6.55	279.9	1
Plasmodium falciparum CHEMBL364	EC50	6.16	6.16	693.0	1
Plasmodium falciparum CHEMBL364	IC50	6.16	5.99	691.1	2
Trypanosoma cruzi CHEMBL368	IC50	6.09	6.09	809.8	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.09	6.09	803.4	1
MRC5 CHEMBL614181	IC50	5.45	5.45	3529.0	1
Leishmania infantum CHEMBL612848	IC50	5.39	5.39	4057.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	90.0	nM	7.05	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	279.86	nM	6.55	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Plasmodium falciparum	EC50	=	693.0	nM	6.16	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	691.1	nM	6.16	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Trypanosoma cruzi	IC50	=	809.81	nM	6.09	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	803.41	nM	6.09	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Plasmodium falciparum	IC50	=	1512.01	nM	5.82	MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite...	-
MRC5	IC50	=	3529.04	nM	5.45	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Leishmania infantum	IC50	=	4056.99	nM	5.39	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	5060.0	nM	5.3	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	7890.0	nM	5.1	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	12810.0	nM	4.89	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/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL3301448	Entamoeba histolytica	1
-	10.6019/CHEMBL3137361	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL2094260	HepG2	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine