Compound Detail

CHEMBL525106

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Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL525106
Phase	Preclinical
Structure Type	MOL
InChI Key	ILLOLNMUIJJFKF-UHFFFAOYSA-N
Parent Compound	CHEMBL588509
Active Moiety	CHEMBL588509

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.4

MW (Da)

3.90

ALogP

HBA

HBD

57.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.0

EC50 2 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.05	5.95	893.0	2
Unchecked CHEMBL612545	IC50	6.0	5.6325	1000.0	4
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.99	5.99	1014.2	1
Plasmodium falciparum CHEMBL364	IC50	5.96	5.685	1106.0	2
Trypanosoma brucei brucei CHEMBL612851	IC50	5.56	5.56	2767.8	1
Leishmania infantum CHEMBL612848	IC50	5.4	5.4	4000.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.38	5.38	4174.9	1
MRC5 CHEMBL614181	IC50	4.56	4.56	27583.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	893.0	nM	6.05	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Unchecked	IC50	=	1000.0	nM	6.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei rhodesiense	IC50	=	1014.25	nM	5.99	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Plasmodium falciparum	IC50	=	1106.0	nM	5.96	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	1400.0	nM	5.85	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Unchecked	IC50	=	1580.0	nM	5.8	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	2767.82	nM	5.56	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	3810.0	nM	5.42	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	IC50	=	3925.45	nM	5.41	MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen...	-
Leishmania infantum	IC50	=	4000.0	nM	5.4	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma cruzi	IC50	=	4174.86	nM	5.38	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	4930.0	nM	5.31	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
MRC5	IC50	=	27583.13	nM	4.56	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL2363022	Schistosoma mansoni	9
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301486	Unchecked	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	Hexose transporter 1	2
-	10.6019/CHEMBL3301555	Plasmodium falciparum	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
20485427	10.1038/nature09107	Unchecked	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1

Data from ChEMBL 36 via Core Engine