Compound Detail

CHEMBL584829

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CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL584829
Phase	Preclinical
Structure Type	MOL
InChI Key	KMUSVINZSCTMHQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.8

MW (Da)

3.43

ALogP

HBA

HBD

54.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.96

EC50 3 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.96	6.0025	110.0	4
Plasmodium falciparum CHEMBL364	EC50	6.87	6.29	135.4	3
Plasmodium falciparum CHEMBL364	IC50	5.93	5.93	1183.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.38	5.38	4189.2	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.13	5.13	7396.2	1
Trypanosoma cruzi CHEMBL368	IC50	4.79	4.79	16202.9	1
Leishmania infantum CHEMBL612848	IC50	4.79	4.79	16112.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	110.0	nM	6.96	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	135.4	nM	6.87	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Unchecked	IC50	=	420.0	nM	6.38	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	826.0	nM	6.08	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	IC50	=	1183.0	nM	5.93	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	1190.0	nM	5.92	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Unchecked	IC50	=	3860.0	nM	5.41	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei rhodesiense	IC50	=	4189.18	nM	5.38	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Unchecked	IC50	=	5510.0	nM	5.26	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	7396.24	nM	5.13	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Leishmania infantum	IC50	=	16112.42	nM	4.79	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma cruzi	IC50	=	16202.92	nM	4.79	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/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL2028040	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL3301448	Toxoplasma gondii	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1
22096101	10.1126/science.1211936	Plasmodium yoelii	1

Data from ChEMBL 36 via Core Engine