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Compound Detail

CHEMBL127840

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CCCCCCN(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 CHEMBL127840
Phase Preclinical
Structure Type MOL
InChI Key VKRQPFKVQRNOCI-RYUDHWBXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
-0.01
ALogP
8
HBA
6
HBD
199.4
PSA (Ų)
0.11
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H30N4O8S
MW 450.51
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.44

Activity Summary

Ki 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lactoylglutathione lyase
CHEMBL2424
 Ki 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lactoylglutathione lyase Ki = 16.0 nM 7.8 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