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Compound Detail

CHEMBL3358111

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Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358111
Phase Preclinical
Structure Type MOL
InChI Key LFUKSJMPHXRAHE-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
4.83
ALogP
5
HBA
0
HBD
58.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32Cl2N4O2S
MW 487.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.07

Activity Summary

IC50 5 meas. best 8.7
EC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 9.0 9.0 1.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL1949483
 IC50 8.7 8.7 2.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 7.75 7.75 18.0 2
MRC5
CHEMBL614181
 EC50 5.66 5.66 2200.0 1
Leishmania donovani
CHEMBL367
 EC50 5.15 5.15 7100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.3 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 1.0 nM 9.0 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
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... -
Glycylpeptide N-tetradecanoyltransferase IC50 = 2.0 nM 8.7 Inhibition of recombinant Leishmania major NMT using GCGGSKVKPQPPQA[K-Biotin as ... 37336067
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 18.0 nM 7.75 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 18.0 nM 7.75 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
MRC5 EC50 = 2200.0 nM 5.66 Antiproliferative activity against human MRC5 cells assessed as reduction cell v... 25412409
Leishmania donovani EC50 = 7100.0 nM 5.15 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 axenic amast... 37336067

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
37336067 10.1016/j.ejmech.2023.115550 Glycylpeptide N-tetradecanoyltransferase 1
37336067 10.1016/j.ejmech.2023.115550 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine