Compound Detail

CHEMBL3358114

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Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358114
Phase	Preclinical
Structure Type	MOL
InChI Key	HLJCVRXGZMOFDS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

523.5

MW (Da)

5.43

ALogP

HBA

HBD

58.4

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H30Cl2F2N4O2S
MW	523.48
Aromatic Rings	2
Heavy Atoms	33
NP-Likeness	-1.05

Activity Summary

IC50 8 meas. best 9.0

EC50 5 meas. best 9.0

Ki 1 meas. best 9.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycylpeptide N-tetradecanoyltransferase CHEMBL1949483	Ki	9.47	9.47	0.3	1
Glycylpeptide N-tetradecanoyltransferase CHEMBL1949483	IC50	9.0	9.0	1.0	1
Trypanosoma brucei CHEMBL612849	EC50	9.0	9.0	1.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	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	7.92	7.84	12.0	3
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.22	6.22	600.0	1
MRC5 CHEMBL614181	EC50	6.0	6.0	1000.0	2
Leishmania donovani CHEMBL367	EC50	5.62	5.62	2400.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	2.5	mL.min-1.g-1	Mus musculus
CL	2.5	mL.min-1.g-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycylpeptide N-tetradecanoyltransferase	Ki	=	0.34	nM	9.47	Binding affinity to recombinant Leishmania major NMT assessed as inhibition cons...	37336067
Trypanosoma brucei	EC50	=	1.0	nM	9.0	Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in...	25412409
Trypanosoma brucei brucei	EC50	=	1.0	nM	9.0	Trypanocidal activity against bloodstream form of Trypanosoma brucei brucei s427...	29125744
Glycylpeptide N-tetradecanoyltransferase	IC50	=	1.0	nM	9.0	Inhibition of recombinant Leishmania major NMT using GCGGSKVKPQPPQA[K-Biotin as ...	37336067
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	=	12.0	nM	7.92	Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist...	25412409
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	12.0	nM	7.92	Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substra...	29125744
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	21.0	nM	7.68	Enzyme Inhibition Assay: Measurements were performed using a modification of the...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	600.0	nM	6.22	Inhibition of human ERG	25412409
MRC5	EC50	=	1000.0	nM	6.0	Antiproliferative activity against human MRC5 cells assessed as reduction cell v...	25412409
MRC5	EC50	=	1000.0	nM	6.0	CYtotoxicity against human MRC5 cells after 69 hrs by resazurin assay	29125744
Leishmania donovani	EC50	=	2400.0	nM	5.62	Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 axenic amast...	37336067

Literature References

PubMed	DOI	Target Context	# Activities
25412409	10.1021/jm500809c	Mus musculus	3
29125744	10.1021/acs.jmedchem.7b01255	Unchecked	2
37336067	10.1016/j.ejmech.2023.115550	Glycylpeptide N-tetradecanoyltransferase	2
37336067	10.1016/j.ejmech.2023.115550	Leishmania donovani	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
25412409	10.1021/jm500809c	Voltage-gated inwardly rectifying potassium channel KCNH2	1
25412409	10.1021/jm500809c	Trypanosoma brucei brucei	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