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

CHEMBL128867

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
CCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128867
Phase Preclinical
Structure Type MOL
InChI Key WQKIQOZTTDZDHN-YUMQZZPRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
-1.57
ALogP
8
HBA
6
HBD
199.4
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H22N4O8S
MW 394.41
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.29

Activity Summary

Ki 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lactoylglutathione lyase
CHEMBL2424
 Ki 5.93 5.93 1180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lactoylglutathione lyase Ki = 1180.0 nM 5.93 Binding affinity for Glyoxalase I 11052803

Literature References

PubMed DOI Target Context # Activities
11052803 10.1021/jm000160l Lactoylglutathione lyase 1

Data from ChEMBL 36 via Core Engine