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Compound Detail

CHEMBL3357698

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Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357698
Phase Preclinical
Structure Type MOL
InChI Key GVYHLYWBDITGOO-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
3.89
ALogP
5
HBA
1
HBD
67.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N4O2S
MW 418.61
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

IC50 5 meas. best 8.52
EC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL1949483
 IC50 7.96 7.96 11.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 7.8 7.8 16.0 1
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 7.5 7.45 32.0 2
MRC5
CHEMBL614181
 EC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 3.0 nM 8.52 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase IC50 = 11.0 nM 7.96 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Trypanosoma brucei EC50 = 16.0 nM 7.8 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 32.0 nM 7.5 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 40.0 nM 7.4 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
MRC5 EC50 = 3600.0 nM 5.44 Antiproliferative activity against human MRC5 cells assessed as reduction cell v... 25412409

Literature References

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