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Compound Detail

CHEMBL1088705

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CC(C)[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088705
Phase Preclinical
Structure Type MOL
InChI Key HOBVZMQAUGVFAM-WMZOPIPTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.23
ALogP
3
HBA
2
HBD
86.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N2O4
MW 360.45
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL2460
 IC50 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 4.2 nM 8.38 Inhibition of bovine brain POP 20058865

Literature References

PubMed DOI Target Context # Activities
20058865 10.1021/jm901104g Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine