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Compound Detail

CHEMBL322896

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CC(C)(C)SCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322896
Phase Preclinical
Structure Type MOL
InChI Key WLHQZMXBMQMRID-JAMMHHFISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
0.59
ALogP
5
HBA
5
HBD
153.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H22N2O7S
MW 350.39
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate carboxypeptidase 2
CHEMBL5098
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate carboxypeptidase 2 IC50 = 29.0 nM 7.54 Inhibitory activity against expressed rat Glutamate carboxypeptidase II, using a... 11462970

Literature References

PubMed DOI Target Context # Activities
11462970 10.1021/jm000406m Glutamate carboxypeptidase 2 1

Data from ChEMBL 36 via Core Engine