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Compound Detail

CHEMBL3357687

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Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(C3CCNCC3)c2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357687
Phase Preclinical
Structure Type MOL
InChI Key DXXLBIFNGOCDOY-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

493.5
MW (Da)
5.28
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26Cl2N4O2S
MW 493.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

IC50 5 meas. best 8.15
EC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988591
 IC50 8.15 8.15 7.0 1
Unchecked
CHEMBL612545
 IC50 8.15 8.15 7.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 8.0 8.0 10.0 1
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 7.7 7.67 20.0 2
Trypanosoma brucei
CHEMBL612849
 EC50 7.64 7.64 23.0 1
MRC5
CHEMBL614181
 EC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7.0 nM 8.15 Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 7.0 nM 8.15 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase IC50 = 10.0 nM 8.0 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 20.0 nM 7.7 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Trypanosoma brucei EC50 = 23.0 nM 7.64 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 23.0 nM 7.64 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
MRC5 EC50 = 1500.0 nM 5.82 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
25412409 10.1021/jm500809c Mus musculus 1

Data from ChEMBL 36 via Core Engine