Compound Detail

CHEMBL4524672

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C=CCSc1nn2c(/C=N/N=C3/NC(=O)C(CCOC(C)=O)S3)c(-c3ccccc3)nc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4524672
Phase	Preclinical
Structure Type	MOL
InChI Key	YULCKLSWLHFMQF-WSDLNYQXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

3.61

ALogP

HBA

HBD

110.3

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei gambiense CHEMBL613768	IC50	5.24	5.24	5700.0	1
Leishmania major CHEMBL612879	IC50	5.01	5.01	9810.0	1
Unchecked CHEMBL612545	IC50	4.72	4.72	19180.0	1
MRC5 CHEMBL614181	IC50	4.63	4.63	23240.0	1
BJ CHEMBL614358	IC50	4.46	4.46	34850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei gambiense	IC50	=	5700.0	nM	5.24	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien...	31051403
Leishmania major	IC50	=	9810.0	nM	5.01	Antileishmanial activity against Leishmania major FV1 assessed as reduction in p...	33091607
Unchecked	IC50	=	19180.0	nM	4.72	Cytotoxicity against human AB943 cells assessed as reduction in cell viability a...	31051403
MRC5	IC50	=	23240.0	nM	4.63	Cytotoxicity against human MRC5 cells after 24 hrs by redox-sensitive dye based ...	33091607
BJ	IC50	=	34850.0	nM	4.46	Cytotoxicity against human BJ cells after 24 hrs by redox-sensitive dye based fl...	33091607

PubMed	DOI	Target Context	# Activities
31051403	10.1016/j.ejmech.2019.04.052	Unchecked	2
31051403	10.1016/j.ejmech.2019.04.052	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