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Compound Detail

CHEMBL458975

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O=C([C@@H]1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458975
Phase Preclinical
Structure Type MOL
InChI Key ZSXNPAWXICXNGZ-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
1.53
ALogP
4
HBA
0
HBD
78.0
PSA (Ų)
0.71
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 C20H21F2N3O4
MW 405.40
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL4035
 IC50 9.09 9.09 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 0.81 nM 9.09 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