Compound Detail

CHEMBL489880

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Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(C(F)(F)F)ccc3[n+]2[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL489880
Phase	Preclinical
Structure Type	MOL
InChI Key	SATHZENVUPQVGH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.3

MW (Da)

2.97

ALogP

HBA

HBD

77.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.14	6.1	720.0	2
KB CHEMBL398	IC50	5.5	5.5	3170.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.91	4.91	12300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	720.0	nM	6.14	Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falc...	18215443
Plasmodium falciparum	IC50	=	870.0	nM	6.06	Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc...	18215443
KB	IC50	=	3170.0	nM	5.5	Cytotoxicity against human KB cells after 48 hrs by alamar blue assay	18215443
Trypanosoma cruzi	IC50	=	12300.0	nM	4.91	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