Compound Detail

CHEMBL4436135

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C=CCN1C(=O)C(CC(=O)c2ccc(F)cc2)S/C1=N\N=C\c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4436135
Phase	Preclinical
Structure Type	MOL
InChI Key	KIKVYMBUTJKSDT-YUPNQUPXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

3.92

ALogP

HBA

HBD

62.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MRC5 CHEMBL614181	IC50	4.7	4.7	20070.0	1
BJ CHEMBL614358	IC50	4.67	4.67	21530.0	1
Leishmania major CHEMBL612879	IC50	4.32	4.32	47490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MRC5	IC50	=	20070.0	nM	4.7	Cytotoxicity against human MRC5 cells after 24 hrs by redox-sensitive dye based ...	33091607
BJ	IC50	=	21530.0	nM	4.67	Cytotoxicity against human BJ cells after 24 hrs by redox-sensitive dye based fl...	33091607
Leishmania major	IC50	=	47490.0	nM	4.32	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 brucei	2
33091607	10.1016/j.bmcl.2020.127616	Trypanosoma brucei brucei	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