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Compound Detail

CHEMBL129597

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CCCN(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 CHEMBL129597
Phase Preclinical
Structure Type MOL
InChI Key MWNYPJZEPXNOON-IUCAKERBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
-1.18
ALogP
8
HBA
6
HBD
199.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H24N4O8S
MW 408.43
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.21

Activity Summary

Ki 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lactoylglutathione lyase
CHEMBL2424
 Ki 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lactoylglutathione lyase Ki = 800.0 nM 6.1 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