Compound Detail

CHEMBL534288

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O=C(O)C(=O)O.Oc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL534288
Phase	Preclinical
Structure Type	MOL
InChI Key	ZSNKLBYLHAIGRU-UHFFFAOYSA-N
Parent Compound	CHEMBL535996
Active Moiety	CHEMBL535996

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.5

MW (Da)

4.30

ALogP

HBA

HBD

26.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.02

EC50 4 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.78	6.4525	166.0	4
Plasmodium falciparum CHEMBL364	IC50	6.02	6.02	959.3	1
Unchecked CHEMBL612545	IC50	5.43	5.0525	3720.0	4
Trypanosoma cruzi CHEMBL368	IC50	5.39	5.39	4099.1	1
Leishmania infantum CHEMBL612848	IC50	4.92	4.92	11888.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.91	4.91	12457.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	4.81	4.81	15638.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	166.0	nM	6.78	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	EC50	=	203.0	nM	6.69	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	EC50	=	611.0	nM	6.21	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	EC50	=	744.0	nM	6.13	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	IC50	=	959.3	nM	6.02	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Unchecked	IC50	=	3720.0	nM	5.43	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	4099.06	nM	5.39	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	4370.0	nM	5.36	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Leishmania infantum	IC50	=	11887.95	nM	4.92	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma brucei rhodesiense	IC50	=	12457.04	nM	4.91	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Unchecked	IC50	=	15320.0	nM	4.82	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	15638.53	nM	4.81	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	25000.0	nM	4.6	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
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL3301464	Unchecked	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1
18579783	10.1073/pnas.0802982105	Huh-7	1

Data from ChEMBL 36 via Core Engine