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Compound Detail

CHEMBL1159809

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C[S+]([O-])CCC(N)CS

Basic Information

ChEMBL ID CHEMBL1159809
Phase Preclinical
Structure Type MOL
InChI Key NIAJBPNCQFEPJW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

167.3
MW (Da)
0.01
ALogP
3
HBA
2
HBD
49.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H13NOS2
MW 167.30
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 0.49

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL1907
IC50 7.7 7.7 20.0 1
Aminopeptidase N
CHEMBL2590
IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
1348542 10.1021/jm00085a013 Mus musculus 6
1348542 10.1021/jm00085a013 Aminopeptidase N 1
29630364 10.1021/acs.jmedchem.7b00782 Aminopeptidase N 1

Data from ChEMBL 36 via Core Engine