Compound Detail

CHEMBL460704

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Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccccc1)[n+]2[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL460704
Phase	Preclinical
Structure Type	MOL
InChI Key	IMAYRYRXLABKQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.3

MW (Da)

1.95

ALogP

HBA

HBD

77.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.13	5.97	740.0	2
KB CHEMBL398	IC50	4.93	4.93	11650.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.62	4.62	23700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	740.0	nM	6.13	Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc...	18215443
Plasmodium falciparum	IC50	=	1550.0	nM	5.81	Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falc...	18215443
KB	IC50	=	11650.0	nM	4.93	Cytotoxicity against human KB cells after 48 hrs by alamar blue assay	18215443
Trypanosoma cruzi	IC50	=	23700.0	nM	4.62	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes	20634064

PubMed	DOI	Target Context	# Activities
18215443	10.1016/j.ejmech.2007.11.024	Unchecked	3
19058970	10.1016/j.bmc.2008.10.086	Mycobacterium tuberculosis	2
18215443	10.1016/j.ejmech.2007.11.024	Plasmodium falciparum	2
20634064	10.1016/j.bmcl.2010.06.101	Trypanosoma cruzi	2
19058970	10.1016/j.bmc.2008.10.086	Vero	1
19058970	10.1016/j.bmc.2008.10.086	Unchecked	1
18215443	10.1016/j.ejmech.2007.11.024	KB	1
20634064	10.1016/j.bmcl.2010.06.101	No relevant target	1

Data from ChEMBL 36 via Core Engine