Compound Detail

CHEMBL546531

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O=C(NCCCN1CCC(N2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL546531
Phase	Preclinical
Structure Type	MOL
InChI Key	SNLLGJBMDQWSKR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.4

MW (Da)

3.68

ALogP

HBA

HBD

44.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.1

EC50 1 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.1	5.9425	80.0	4
Plasmodium falciparum CHEMBL364	EC50	6.25	6.25	563.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	6.09	6.09	804.7	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.07	6.07	858.9	1
Plasmodium falciparum CHEMBL364	IC50	6.01	5.925	965.0	2
Leishmania infantum CHEMBL612848	IC50	5.39	5.39	4028.1	1
Trypanosoma cruzi CHEMBL368	IC50	5.38	5.38	4219.1	1
MRC5 CHEMBL614181	IC50	4.92	4.92	11956.4	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...	-
Plasmodium falciparum	EC50	=	563.0	nM	6.25	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Trypanosoma brucei brucei	IC50	=	804.72	nM	6.09	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	858.86	nM	6.07	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Plasmodium falciparum	IC50	=	965.0	nM	6.01	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...	-
Plasmodium falciparum	IC50	=	1436.85	nM	5.84	MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen...	-
Leishmania infantum	IC50	=	4028.1	nM	5.39	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma cruzi	IC50	=	4219.06	nM	5.38	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	4130.0	nM	5.38	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	5090.0	nM	5.29	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
MRC5	IC50	=	11956.39	nM	4.92	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-

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
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301555	Plasmodium falciparum	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL2028040	Plasmodium falciparum	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine