Compound Detail

CHEMBL3358120

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Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358120
Phase	Preclinical
Structure Type	MOL
InChI Key	UGQSROIUKTXJQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

537.5

MW (Da)

5.82

ALogP

HBA

HBD

58.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.0

EC50 4 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei CHEMBL612849	EC50	9.22	9.22	0.6	1
Trypanosoma brucei brucei CHEMBL612851	EC50	9.22	9.22	0.6	1
Glycylpeptide N-tetradecanoyltransferase CHEMBL1949483	IC50	9.0	9.0	1.0	1
Glycylpeptide N-tetradecanoyltransferase CHEMBL3988596	IC50	8.7	8.7	2.0	1
Unchecked CHEMBL612545	IC50	8.7	8.7	2.0	2
Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593	IC50	8.3	8.2733	5.0	3
MRC5 CHEMBL614181	EC50	6.7	6.7	200.0	2

Parameter	Value	Units	Species
CL	1.3	mL.min-1.g-1	Mus musculus
CL	1.3	mL.min-1.g-1	Mus musculus

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
Trypanosoma brucei brucei	EC50	=	0.6	nM	9.22	Trypanocidal activity against bloodstream form of Trypanosoma brucei brucei s427...	29125744
Glycylpeptide N-tetradecanoyltransferase	IC50	=	1.0	nM	9.0	Enzyme Inhibition Assay: Measurements were performed using a modification of the...	-
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ...	25412409
Glycylpeptide N-tetradecanoyltransferase	IC50	=	2.0	nM	8.7	Enzyme Inhibition Assay: Measurements were performed using a modification of the...	-
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of Trypanosoma brucei NMT using [3H]-myristoyl-coA/biotinylated CAP5....	29125744
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	5.0	nM	8.3	Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist...	25412409
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	5.0	nM	8.3	Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substra...	29125744
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	6.0	nM	8.22	Enzyme Inhibition Assay: Measurements were performed using a modification of the...	-
MRC5	EC50	=	200.0	nM	6.7	Antiproliferative activity against human MRC5 cells assessed as reduction cell v...	25412409
MRC5	EC50	=	200.0	nM	6.7	CYtotoxicity against human MRC5 cells after 69 hrs by resazurin assay	29125744

PubMed	DOI	Target Context	# Activities
25412409	10.1021/jm500809c	Mus musculus	4
25412409	10.1021/jm500809c	Trypanosoma brucei brucei	4
29125744	10.1021/acs.jmedchem.7b01255	Unchecked	2
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	Liver	1
29125744	10.1021/acs.jmedchem.7b01255	Trypanosoma brucei brucei	1
29125744	10.1021/acs.jmedchem.7b01255	Glycylpeptide N-tetradecanoyltransferase 1	1
29125744	10.1021/acs.jmedchem.7b01255	MRC5	1
29125744	10.1021/acs.jmedchem.7b01255	ADMET	1

Data from ChEMBL 36 via Core Engine