Compound Detail

CHEMBL590919

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CC(C)(C)CC(C)(C)NCC(O)COc1ccc2c(c1)CCC2.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL590919
Phase	Preclinical
Structure Type	MOL
InChI Key	CFMMNUXJBVYHKT-UHFFFAOYSA-N
Parent Compound	CHEMBL1197899
Active Moiety	CHEMBL1197899

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.5

MW (Da)

3.72

ALogP

HBA

HBD

41.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.22

EC50 1 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.22	5.5	600.0	4
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.99	5.99	1021.7	1
Plasmodium falciparum CHEMBL364	EC50	5.97	5.97	1080.0	1
Plasmodium falciparum CHEMBL364	IC50	5.75	5.75	1756.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.46	5.46	3494.0	1
Leishmania infantum CHEMBL612848	IC50	5.32	5.32	4756.8	1
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	4.93	4.93	11682.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.8	4.8	15718.1	1
MRC5 CHEMBL614181	IC50	4.58	4.58	26142.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	600.0	nM	6.22	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei rhodesiense	IC50	=	1021.67	nM	5.99	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Plasmodium falciparum	EC50	=	1080.0	nM	5.97	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	IC50	=	1756.0	nM	5.75	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Unchecked	IC50	=	2450.0	nM	5.61	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	3494.0	nM	5.46	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Leishmania infantum	IC50	=	4756.83	nM	5.32	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	6810.0	nM	5.17	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	10040.0	nM	5.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Solute carrier family 2, facilitated glucose transporter member 1	IC50	=	11682.0	nM	4.93	ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes...	-
Trypanosoma cruzi	IC50	=	15718.14	nM	4.8	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
MRC5	IC50	=	26142.65	nM	4.58	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-

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/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	Solute carrier family 2, facilitated glucose transporter member 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