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Compound Detail

CHEMBL154968

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O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)OCc1ccccc1

Basic Information

ChEMBL ID CHEMBL154968
Phase Preclinical
Structure Type MOL
InChI Key OGIVEXIVTQQIPV-OKZBNKHCSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.73
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.61
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 C20H25NO4
MW 343.42
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.06

Activity Summary

Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL4935
Ki 8.52 8.52 3.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase Ki = 3.0 nM 8.52 Compound was evaluated for binding inhibition against Prolyl Endopeptidase (PEP)... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81156-2 Prolyl endopeptidase 4
- 10.1016/S0960-894X(01)81156-2 Mus musculus 1

Data from ChEMBL 36 via Core Engine