Compound Detail

CHEMBL3357690

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Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(C#CCN2CCN(C)CC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3357690
Phase	Preclinical
Structure Type	MOL
InChI Key	CLOBAMHBWVBOPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.4

MW (Da)

2.74

ALogP

HBA

HBD

70.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.8

EC50 1 meas. best 6.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.8	6.8	160.0	1
Glycylpeptide N-tetradecanoyltransferase CHEMBL3988596	IC50	6.77	6.77	170.0	1
Trypanosoma brucei CHEMBL612849	EC50	6.18	6.18	660.0	1
Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593	IC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	160.0	nM	6.8	Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ...	25412409
Glycylpeptide N-tetradecanoyltransferase	IC50	=	170.0	nM	6.77	Enzyme Inhibition Assay: Measurements were performed using a modification of the...	-
Trypanosoma brucei	EC50	=	660.0	nM	6.18	Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in...	25412409
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	4600.0	nM	5.34	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