Compound Detail

CHEMBL530531

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CN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL530531
Phase	Preclinical
Structure Type	MOL
InChI Key	ASKFMBPVRBLQOQ-UHFFFAOYSA-N
Parent Compound	CHEMBL586661
Active Moiety	CHEMBL586661

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.8

MW (Da)

3.78

ALogP

HBA

HBD

28.4

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.73

EC50 2 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	6.73	6.73	185.1	1
Unchecked CHEMBL612545	IC50	6.16	5.625	690.0	4
Plasmodium falciparum CHEMBL364	EC50	6.12	6.09	763.0	2
Plasmodium falciparum CHEMBL364	IC50	5.93	5.795	1163.0	2
Trypanosoma cruzi CHEMBL368	IC50	5.42	5.42	3848.9	1
Leishmania infantum CHEMBL612848	IC50	5.38	5.38	4148.6	1
MRC5 CHEMBL614181	IC50	4.76	4.76	17281.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	185.14	nM	6.73	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	690.0	nM	6.16	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	763.0	nM	6.12	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	EC50	=	875.5	nM	6.06	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	1163.0	nM	5.93	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	IC50	=	2210.72	nM	5.66	MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen...	-
Unchecked	IC50	=	2450.0	nM	5.61	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	3848.9	nM	5.42	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	4090.0	nM	5.39	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Leishmania infantum	IC50	=	4148.62	nM	5.38	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	4610.0	nM	5.34	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
MRC5	IC50	=	17280.96	nM	4.76	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
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	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/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3301555	Plasmodium falciparum	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
20485427	10.1038/nature09107	HepG2	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1

Data from ChEMBL 36 via Core Engine