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Compound Detail

CHEMBL27656

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N[C@@H](CS)CCC(=O)O

Basic Information

ChEMBL ID CHEMBL27656
Phase Preclinical
Structure Type MOL
InChI Key AOIHJKREJFPKDL-SCSAIBSYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

149.2
MW (Da)
0.11
ALogP
3
HBA
3
HBD
63.3
PSA (Ų)
0.50
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 C5H11NO2S
MW 149.22
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 0.73

Activity Summary

Ki 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamyl aminopeptidase
CHEMBL3439
Ki 5.64 5.64 2300.0 1
Aminopeptidase N
CHEMBL1907
Ki 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamyl aminopeptidase Ki = 2300.0 nM 5.64 Inhibition of aminopeptidase A (APA) 7909847
Aminopeptidase N Ki = 17000.0 nM 4.77 Inhibition of aminopeptidase N (APN) 7909847

Literature References

PubMed DOI Target Context # Activities
7909847 10.1021/jm00035a014 Glutamyl aminopeptidase 1
7909847 10.1021/jm00035a014 Aminopeptidase N 1
9719598 10.1021/jm981015z Tetanus toxin 1

Data from ChEMBL 36 via Core Engine