Compound Detail

CHEMBL534283

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CCCCNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL534283
Phase	Preclinical
Structure Type	MOL
InChI Key	MNGKSEZZXHVVJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

3.50

ALogP

HBA

HBD

74.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 6.6

EC50 4 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.6	6.24	250.0	4
Plasmodium falciparum CHEMBL364	EC50	6.15	6.015	705.0	4
Plasmodium falciparum CHEMBL364	IC50	6.05	6.05	892.6	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.88	5.88	1332.2	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.7	5.7	2000.0	1
Leishmania infantum CHEMBL612848	IC50	5.53	5.53	2972.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.04	5.04	9189.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	250.0	nM	6.6	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	650.0	nM	6.19	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	672.0	nM	6.17	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	705.0	nM	6.15	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	EC50	=	706.0	nM	6.15	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	EC50	=	804.0	nM	6.09	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	IC50	=	892.6	nM	6.05	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Unchecked	IC50	=	1000.0	nM	6.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	1332.18	nM	5.88	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	2000.0	nM	5.7	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Plasmodium falciparum	EC50	=	2157.0	nM	5.67	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Leishmania infantum	IC50	=	2971.99	nM	5.53	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma cruzi	IC50	=	9189.59	nM	5.04	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/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1
22096101	10.1126/science.1211936	Plasmodium yoelii	1
18579783	10.1073/pnas.0802982105	Unchecked	1

Data from ChEMBL 36 via Core Engine