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Compound Detail

CHEMBL515056

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O=C([C@@H]1CCCN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515056
Phase Preclinical
Structure Type MOL
InChI Key LIUVUIPCJKXZGP-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
1.29
ALogP
4
HBA
0
HBD
78.0
PSA (Ų)
0.75
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 C20H23N3O4
MW 369.42
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL4035
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 3.0 nM 8.52 Inhibition of POP in Sprague-Dawley rat brain homogenates 19006380

Literature References

PubMed DOI Target Context # Activities
19006380 10.1021/jm800944x Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine