Compound Detail

CHEMBL4542097

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CC1S/C(=N\N=C\c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4542097
Phase	Preclinical
Structure Type	MOL
InChI Key	HFZSDYJSNCCYOU-UFFVCSGVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.3

MW (Da)

4.54

ALogP

HBA

HBD

69.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei gambiense CHEMBL613768	IC50	5.87	5.87	1350.0	2
Leishmania major CHEMBL612879	IC50	4.73	4.73	18550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei gambiense	IC50	=	1350.0	nM	5.87	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien...	31051403
Trypanosoma brucei gambiense	IC50	=	1350.0	nM	5.87	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien...	33091607
Leishmania major	IC50	=	18550.0	nM	4.73	Antileishmanial activity against Leishmania major FV1 assessed as reduction in p...	33091607

PubMed	DOI	Target Context	# Activities
31051403	10.1016/j.ejmech.2019.04.052	Trypanosoma brucei gambiense	1
33091607	10.1016/j.bmcl.2020.127616	Trypanosoma brucei gambiense	1
33091607	10.1016/j.bmcl.2020.127616	Leishmania major	1
33091607	10.1016/j.bmcl.2020.127616	BJ	1
33091607	10.1016/j.bmcl.2020.127616	MRC5	1
33091607	10.1016/j.bmcl.2020.127616	ADMET	1

Data from ChEMBL 36 via Core Engine