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Compound Detail

CHEMBL1096859

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O=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096859
Phase Preclinical
Structure Type MOL
InChI Key FBBDNWMDZMLEFA-GJZGRUSLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
1.50
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.77
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 C18H20N2O5
MW 344.37
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.09

Activity Summary

Ki 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL2460
 Ki 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase Ki = 3.4 nM 8.47 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