Compound Detail

CHEMBL602234

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CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL602234
Phase	Preclinical
Structure Type	MOL
InChI Key	DTIIIBSMXCOVDS-UHFFFAOYSA-N
Parent Compound	CHEMBL1198369
Active Moiety	CHEMBL1198369

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.5

MW (Da)

3.86

ALogP

HBA

HBD

63.2

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.1

EC50 1 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.1	6.1675	80.0	4
Trypanosoma brucei brucei CHEMBL612851	IC50	6.04	6.04	922.6	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.01	6.01	986.0	1
Plasmodium falciparum CHEMBL364	EC50	5.9	5.9	1250.0	1
Plasmodium falciparum CHEMBL364	IC50	5.63	5.63	2346.0	1
Leishmania infantum CHEMBL612848	IC50	5.47	5.47	3408.7	1
Trypanosoma cruzi CHEMBL368	IC50	5.38	5.38	4212.4	1
MRC5 CHEMBL614181	IC50	4.81	4.81	15544.5	1
Toxoplasma gondii CHEMBL612888	IC50	4.75	4.75	17890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	80.0	nM	7.1	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	100.0	nM	7.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	922.56	nM	6.04	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	985.95	nM	6.01	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Plasmodium falciparum	EC50	=	1250.0	nM	5.9	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	IC50	=	2346.0	nM	5.63	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Leishmania infantum	IC50	=	3408.72	nM	5.47	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma cruzi	IC50	=	4212.35	nM	5.38	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	4520.0	nM	5.34	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	5900.0	nM	5.23	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
MRC5	IC50	=	15544.51	nM	4.81	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Toxoplasma gondii	IC50	=	17890.0	nM	4.75	MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~...	-

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/CHEMBL2094260	Mycobacterium tuberculosis	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
20485428	10.1038/nature09099	Plasmodium falciparum	2
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3301448	Entamoeba histolytica	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine