Compound Detail

CHEMBL546168

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Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(C(F)(F)F)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL546168
Phase	Preclinical
Structure Type	MOL
InChI Key	VLUCXPDTWDLJRX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.7

MW (Da)

4.16

ALogP

HBA

HBD

55.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.89

EC50 2 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	8.17	8.01	6.7	2
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL3588732	IC50	6.89	6.89	130.0	1
Unchecked CHEMBL612545	IC50	6.16	5.2733	690.0	3
Plasmodium falciparum CHEMBL364	IC50	5.91	5.91	1241.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.8	4.8	15875.9	2
Trypanosoma cruzi CHEMBL368	IC50	4.64	4.64	22899.5	2
Trypanosoma brucei brucei CHEMBL612851	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	6.71	nM	8.17	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	EC50	=	14.1	nM	7.85	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	130.0	nM	6.89	Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, tw...	-
Unchecked	IC50	=	690.0	nM	6.16	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	IC50	=	1241.0	nM	5.91	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Unchecked	IC50	=	14970.0	nM	4.83	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	14850.0	nM	4.83	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei rhodesiense	IC50	=	15875.87	nM	4.8	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	15900.0	nM	4.8	Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a...	31284086
Trypanosoma cruzi	IC50	=	22899.46	nM	4.64	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Trypanosoma cruzi	IC50	=	22900.0	nM	4.64	Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as...	31284086
Trypanosoma brucei brucei	IC50	=	32000.0	nM	4.5	Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses...	31284086

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301486	Unchecked	8
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	6
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	6
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	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
31284086	10.1016/j.ejmech.2019.06.062	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine