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Compound Detail

CHEMBL3357701

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

Basic Information

ChEMBL ID CHEMBL3357701
Phase Preclinical
Structure Type MOL
InChI Key HYCYVOACBCVPJA-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

427.1
MW (Da)
3.93
ALogP
4
HBA
0
HBD
55.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14BrCl2N3O2S
MW 427.15
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.73

Activity Summary

IC50 5 meas. best 6.48
EC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.48 6.48 330.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 6.44 6.44 360.0 1
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 5.45 5.425 3580.0 2
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988591
 IC50 5.41 5.41 3900.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 5.29 5.29 5100.0 1
MRC5
CHEMBL614181
 EC50 4.57 4.57 27200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 50.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 330.0 nM 6.48 Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 360.0 nM 6.44 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 3580.0 nM 5.45 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 3900.0 nM 5.41 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 4000.0 nM 5.4 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Trypanosoma brucei EC50 = 5100.0 nM 5.29 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
MRC5 EC50 = 27200.0 nM 4.57 Antiproliferative activity against human MRC5 cells assessed as reduction cell v... 25412409

Literature References

PubMed DOI Target Context # Activities
25412409 10.1021/jm500809c Mus musculus 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

Data from ChEMBL 36 via Core Engine