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Compound Detail

CHEMBL370722

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O=C([C@@H]1CCCN1C(=O)CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370722
Phase Preclinical
Structure Type MOL
InChI Key BIPIDUZOUMYISB-ROUUACIJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
0.99
ALogP
4
HBA
0
HBD
81.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N4O4
MW 418.54
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL2461
 IC50 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 77.0 nM 7.11 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