Compound Detail

CHEMBL3357689

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Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(C#Cc2cncn2C)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3357689
Phase	Preclinical
Structure Type	MOL
InChI Key	HRDRGKYWBZQBNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.3

MW (Da)

3.28

ALogP

HBA

HBD

81.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.18

EC50 2 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.18	6.18	660.0	1
Glycylpeptide N-tetradecanoyltransferase CHEMBL3988596	IC50	6.17	6.17	670.0	1
Trypanosoma brucei CHEMBL612849	EC50	5.41	5.41	3900.0	1
MRC5 CHEMBL614181	EC50	4.78	4.78	16600.0	1
Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	660.0	nM	6.18	Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ...	25412409
Glycylpeptide N-tetradecanoyltransferase	IC50	=	670.0	nM	6.17	Enzyme Inhibition Assay: Measurements were performed using a modification of the...	-
Trypanosoma brucei	EC50	=	3900.0	nM	5.41	Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in...	25412409
MRC5	EC50	=	16600.0	nM	4.78	Antiproliferative activity against human MRC5 cells assessed as reduction cell v...	25412409
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	17000.0	nM	4.77	Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist...	25412409

PubMed	DOI	Target Context	# Activities
25412409	10.1021/jm500809c	Unchecked	2
25412409	10.1021/jm500809c	Glycylpeptide N-tetradecanoyltransferase 1	1
25412409	10.1021/jm500809c	Trypanosoma brucei	1
25412409	10.1021/jm500809c	MRC5	1

Data from ChEMBL 36 via Core Engine