Compound Detail

CHEMBL428612

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c1ccc2[nH]c(-c3ccc(OCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428612
Phase	Preclinical
Structure Type	MOL
InChI Key	RQTVUXRXQFNLPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.5

MW (Da)

6.62

ALogP

HBA

HBD

75.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.55	6.55	280.0	1
Giardia intestinalis CHEMBL612652	IC50	6.13	6.13	740.0	1
Leishmania donovani CHEMBL367	IC50	5.82	5.695	1500.0	2
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.82	5.82	1500.0	1
Entamoeba histolytica CHEMBL612853	IC50	5.47	5.47	3370.0	1
L6 CHEMBL614793	IC50	5.45	5.45	3560.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.41	5.41	3910.0	1
Pneumocystis carinii CHEMBL613064	IC50	4.99	4.99	10200.0	1
Vero CHEMBL391	IC50	4.57	4.57	27200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	280.0	nM	6.55	Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi...	22061825
Giardia intestinalis	IC50	=	740.0	nM	6.13	Antiprotozoal activity against Giardia intestinalis G1 after 70 hrs by resazurin...	22061825
Leishmania donovani	IC50	=	1500.0	nM	5.82	Antileishmanial activity against Leishmania donovani by Alamar blue assay	18367395
Trypanosoma brucei rhodesiense	IC50	=	1500.0	nM	5.82	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi...	22061825
Leishmania donovani	IC50	=	2670.0	nM	5.57	Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 after 72 hrs...	22061825
Entamoeba histolytica	IC50	=	3370.0	nM	5.47	Antiprotozoal activity against Entamoeba histolytica Hk-9 trophozoites after 70 ...	22061825
L6	IC50	=	3560.0	nM	5.45	Cytotoxicity against rat L6 cells after 72 hrs by resazurin-based spectrophotome...	22061825
Trypanosoma cruzi	IC50	=	3910.0	nM	5.41	Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Tulah...	22061825
Pneumocystis carinii	IC50	=	10200.0	nM	4.99	Antileishmanial activity against Pneumocystis carinii	18367395
Vero	IC50	=	27200.0	nM	4.57	Cytotoxicity against african green monkey Vero cells by neutral red assay	18367395

PubMed	DOI	Target Context	# Activities
18367395	10.1016/j.bmcl.2008.03.020	Leishmania donovani	2
22061825	10.1016/j.bmc.2011.10.039	ADMET	2
18367395	10.1016/j.bmcl.2008.03.020	Pneumocystis carinii	1
18367395	10.1016/j.bmcl.2008.03.020	Trypanosoma brucei rhodesiense	1
18367395	10.1016/j.bmcl.2008.03.020	Vero	1
22061825	10.1016/j.bmc.2011.10.039	L6	1
22061825	10.1016/j.bmc.2011.10.039	Giardia intestinalis	1
22061825	10.1016/j.bmc.2011.10.039	Entamoeba histolytica	1
22061825	10.1016/j.bmc.2011.10.039	Trypanosoma brucei rhodesiense	1
22061825	10.1016/j.bmc.2011.10.039	Trypanosoma cruzi	1
22061825	10.1016/j.bmc.2011.10.039	Leishmania donovani	1
22061825	10.1016/j.bmc.2011.10.039	Plasmodium falciparum	1
22061825	10.1016/j.bmc.2011.10.039	Unchecked	1

Data from ChEMBL 36 via Core Engine