Compound Detail

CHEMBL547266

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Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3cccnc3c2O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL547266
Phase	Preclinical
Structure Type	MOL
InChI Key	YGDWDKVACVMXAO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

6.42

ALogP

HBA

HBD

67.3

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.02

EC50 2 meas. best 5.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.02	6.02	962.8	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.0	6.0	1000.0	1
Plasmodium falciparum CHEMBL364	EC50	5.99	5.99	1015.0	2
Trypanosoma cruzi CHEMBL368	IC50	5.98	5.98	1052.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.92	5.92	1202.3	1
Unchecked CHEMBL612545	IC50	5.85	5.4525	1400.0	4
MRC5 CHEMBL614181	IC50	5.7	5.7	2000.0	1
Leishmania infantum CHEMBL612848	IC50	5.39	5.39	4057.0	1
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	4.93	4.93	11682.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	962.8	nM	6.02	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Trypanosoma brucei rhodesiense	IC50	=	1000.0	nM	6.0	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Plasmodium falciparum	EC50	=	1020.0	nM	5.99	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	EC50	=	1015.0	nM	5.99	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Trypanosoma cruzi	IC50	=	1052.03	nM	5.98	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Trypanosoma brucei brucei	IC50	=	1202.32	nM	5.92	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	1400.0	nM	5.85	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	1900.0	nM	5.72	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
MRC5	IC50	=	2000.0	nM	5.7	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Leishmania infantum	IC50	=	4056.99	nM	5.39	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	4170.0	nM	5.38	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Solute carrier family 2, facilitated glucose transporter member 1	IC50	=	11682.0	nM	4.93	ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes...	-
Unchecked	IC50	=	13750.0	nM	4.86	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-

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
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/CHEMBL2363022	Schistosoma mansoni	3
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
20485428	10.1038/nature09099	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/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1

Data from ChEMBL 36 via Core Engine