Compound Detail

CHEMBL3358122

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Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCCCN(C)C)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358122
Phase	Preclinical
Structure Type	MOL
InChI Key	SIBIDHDLSNTISO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.5

MW (Da)

5.43

ALogP

HBA

HBD

58.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.7

IC50 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.7	8.7	2.0	1
Trypanosoma brucei CHEMBL612849	EC50	8.7	8.7	2.0	1
Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593	IC50	8.1	8.1	8.0	1
MRC5 CHEMBL614181	EC50	6.19	6.19	650.0	1

Parameter	Value	Units	Species
CL	3.7	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei	EC50	=	2.0	nM	8.7	Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in...	25412409
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ...	25412409
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	8.0	nM	8.1	Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist...	25412409
MRC5	EC50	=	650.0	nM	6.19	Antiproliferative activity against human MRC5 cells assessed as reduction cell v...	25412409

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

Data from ChEMBL 36 via Core Engine