Compound Detail

CHEMBL533921

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COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL533921
Phase	Preclinical
Structure Type	MOL
InChI Key	NDVQELHLBFVILT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.9

MW (Da)

4.04

ALogP

HBA

HBD

50.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.57	5.835	270.0	4
Plasmodium falciparum CHEMBL364	IC50	6.12	6.12	754.3	1
Cruzipain CHEMBL3563	IC50	5.3	5.3	5000.0	1
Rhodesain CHEMBL4188	IC50	5.05	5.05	9000.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.79	4.79	16100.0	2
Trypanosoma cruzi CHEMBL368	IC50	4.5	4.5	32000.0	1
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
Unchecked	IC50	=	270.0	nM	6.57	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	IC50	=	754.3	nM	6.12	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Unchecked	IC50	=	980.0	nM	6.01	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	1000.0	nM	6.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Cruzipain	IC50	=	5000.0	nM	5.3	Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate ...	31284086
Rhodesain	IC50	=	9000.0	nM	5.05	Inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pasto...	31284086
Trypanosoma brucei rhodesiense	IC50	=	16127.99	nM	4.79	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	16100.0	nM	4.79	Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a...	31284086
Unchecked	IC50	=	17250.0	nM	4.76	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	32000.0	nM	4.5	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
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	12
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301486	Unchecked	7
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	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/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
31284086	10.1016/j.ejmech.2019.06.062	Trypanosoma cruzi	2
-	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
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	MRC5	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1

Data from ChEMBL 36 via Core Engine