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Compound Detail

CHEMBL3357704

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Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357704
Phase Preclinical
Structure Type MOL
InChI Key FLCLHXMTMSHLQL-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
3.25
ALogP
6
HBA
1
HBD
70.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5O2S
MW 453.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

IC50 5 meas. best 8.1
EC50 2 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 8.1 8.075 8.0 2
Unchecked
CHEMBL612545
 IC50 8.05 8.05 9.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 7.96 7.96 11.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988591
 IC50 7.82 7.82 15.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 7.37 7.37 43.0 1
MRC5
CHEMBL614181
 EC50 6.1 6.1 790.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.2 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 1 IC50 = 8.0 nM 8.1 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Unchecked IC50 = 9.0 nM 8.05 Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 9.0 nM 8.05 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 11.0 nM 7.96 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase IC50 = 15.0 nM 7.82 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Trypanosoma brucei EC50 = 43.0 nM 7.37 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
MRC5 EC50 = 790.0 nM 6.1 Antiproliferative activity against human MRC5 cells assessed as reduction cell v... 25412409

Literature References

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