Compound Detail

CHEMBL3357699

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Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3357699
Phase	Preclinical
Structure Type	MOL
InChI Key	HSOMIGKQLPWDCK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.5

MW (Da)

4.86

ALogP

HBA

HBD

76.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.22

IC50 2 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei CHEMBL612849	EC50	9.22	9.22	0.6	1
Unchecked CHEMBL612545	IC50	8.52	8.52	3.0	1
Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593	IC50	8.3	8.3	5.0	1
MRC5 CHEMBL614181	EC50	6.43	6.43	370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei	EC50	=	0.6	nM	9.22	Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in...	25412409
Unchecked	IC50	=	3.0	nM	8.52	Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ...	25412409
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	5.0	nM	8.3	Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist...	25412409
MRC5	EC50	=	370.0	nM	6.43	Antiproliferative activity against human MRC5 cells assessed as reduction cell v...	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