Compound Detail

CHEMBL2028051

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O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2028051
Phase	Preclinical
Structure Type	MOL
InChI Key	HJNQYIKLYITOGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

5.11

ALogP

HBA

HBD

32.3

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 6.37

EC50 1 meas. best 6.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.37	6.2167	425.0	3
Plasmodium falciparum CHEMBL364	EC50	6.36	6.36	433.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.77	5.77	1699.0	1
Unchecked CHEMBL612545	IC50	5.0	4.834	10000.0	5
Leishmania infantum CHEMBL612848	IC50	4.79	4.79	16112.4	1
Trypanosoma brucei brucei CHEMBL612851	IC50	4.79	4.79	16112.4	1
Trypanosoma cruzi CHEMBL368	IC50	4.65	4.65	22503.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	425.0	nM	6.37	MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi...	-
Plasmodium falciparum	EC50	=	433.0	nM	6.36	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	466.7	nM	6.33	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	IC50	=	1121.0	nM	5.95	MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ...	-
Trypanosoma brucei rhodesiense	IC50	=	1699.02	nM	5.77	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Unchecked	IC50	=	10000.0	nM	5.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	13630.0	nM	4.87	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	15000.0	nM	4.82	Inhibition of Rickettsia prowazekii Methionine aminopeptidase 1	37031729
Leishmania infantum	IC50	=	16112.42	nM	4.79	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma brucei brucei	IC50	=	16112.42	nM	4.79	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	18180.0	nM	4.74	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	18070.0	nM	4.74	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	22503.28	nM	4.65	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
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
37031729	10.1016/j.bmcl.2023.129281	Unchecked	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3301550	Plasmodium falciparum	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	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
-	10.6019/CHEMBL2028040	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine