Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3357705

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357705
Phase Preclinical
Structure Type MOL
InChI Key JQFOPXWJVQBOHK-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.28
ALogP
6
HBA
0
HBD
61.7
PSA (Ų)
0.56
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 C25H33N5O2S
MW 467.64
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.67

Activity Summary

IC50 5 meas. best 7.85
EC50 2 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 1
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 7.77 7.77 17.0 2
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 7.7 7.7 20.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988591
 IC50 7.46 7.46 35.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 6.06 6.06 870.0 1
MRC5
CHEMBL614181
 EC50 6.05 6.05 900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.7 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 = 14.0 nM 7.85 Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 17.0 nM 7.77 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 17.0 nM 7.77 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase IC50 = 20.0 nM 7.7 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase IC50 = 35.0 nM 7.46 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Trypanosoma brucei EC50 = 870.0 nM 6.06 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
MRC5 EC50 = 900.0 nM 6.05 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