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

CHEMBL2337836

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
O=C1O[C@@H](CNS(=O)(=O)c2cccs2)CN1c1ccc(N2CCOCC2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337836
Phase Preclinical
Structure Type MOL
InChI Key GMEBHGQLSVPSIQ-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
2.03
ALogP
7
HBA
1
HBD
88.2
PSA (Ų)
0.74
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 C18H20FN3O5S2
MW 441.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.40

Activity Summary

IC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.56 4.56 27310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 27310.0 nM 4.56 Inhibition of human recombinant MAO-B using benzylamine as substrate 38894926

Literature References

PubMed DOI Target Context # Activities
38894926 10.1021/acsmedchemlett.4c00114 Mycobacterium tuberculosis 6
23434639 10.1016/j.ejmech.2013.01.034 Candida albicans 2
23434639 10.1016/j.ejmech.2013.01.034 Raoultella planticola 2
23434639 10.1016/j.ejmech.2013.01.034 Pseudomonas aeruginosa 2
23434639 10.1016/j.ejmech.2013.01.034 Escherichia coli 2
23434639 10.1016/j.ejmech.2013.01.034 Staphylococcus aureus 2
23434639 10.1016/j.ejmech.2013.01.034 Micrococcus luteus 2
23434639 10.1016/j.ejmech.2013.01.034 Staphylococcus 2
23434639 10.1016/j.ejmech.2013.01.034 Bacillus subtilis 2
23434639 10.1016/j.ejmech.2013.01.034 Mycobacterium tuberculosis 1
38894926 10.1021/acsmedchemlett.4c00114 Amine oxidase [flavin-containing] A 1
38894926 10.1021/acsmedchemlett.4c00114 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine