Compound Detail

CHEMBL550508

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Cc1nc([N+](=O)[O-])cn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550508
Phase	Preclinical
Structure Type	MOL
InChI Key	CEQCASDRWYGBNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.3

MW (Da)

1.24

ALogP

HBA

HBD

138.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trichomonas vaginalis CHEMBL612884	IC50	5.53	5.53	2930.0	1
Entamoeba histolytica CHEMBL612853	IC50	5.14	5.14	7280.0	1
Giardia intestinalis CHEMBL612652	IC50	5.12	5.12	7500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trichomonas vaginalis	IC50	=	2930.0	nM	5.53	Antiparasitic activity against Trichomonas vaginalis GT3 trophozoites after 48 h...	19208443
Entamoeba histolytica	IC50	=	7280.0	nM	5.14	Antiamnesic activity against Entamoeba histolytica HM-1:IMSS trophozoites after ...	19208443
Giardia intestinalis	IC50	=	7500.0	nM	5.12	Antiparasitic activity against Giardia intestinalis IMSS:0696 trophozoites after...	19208443

PubMed	DOI	Target Context	# Activities
19208443	10.1016/j.ejmech.2009.01.005	Trichomonas vaginalis	3
19208443	10.1016/j.ejmech.2009.01.005	Unchecked	3
19208443	10.1016/j.ejmech.2009.01.005	Giardia intestinalis	3
19208443	10.1016/j.ejmech.2009.01.005	MDCK	1
19208443	10.1016/j.ejmech.2009.01.005	Entamoeba histolytica	1

Data from ChEMBL 36 via Core Engine