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Compound Detail

CHEMBL188390

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O=C(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188390
Phase Preclinical
Structure Type MOL
InChI Key HEZUHUXMRNTFNC-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
1.00
ALogP
3
HBA
0
HBD
60.9
PSA (Ų)
0.78
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 C17H27N3O3
MW 321.42
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL2461
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 110.0 nM 6.96 In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM... 16033257

Literature References

PubMed DOI Target Context # Activities
16033257 10.1021/jm0500020 Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine