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Compound Detail

CHEMBL136325

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O=C(NCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136325
Phase Preclinical
Structure Type MOL
InChI Key SWMVJSGYBKUJEQ-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
3.66
ALogP
4
HBA
1
HBD
79.0
PSA (Ų)
0.61
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 C27H33N3O4
MW 463.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 36.0 nM 7.44 Inhibition of Prolyl endopeptidase 10091698

Literature References

PubMed DOI Target Context # Activities
10091698 10.1016/s0960-894x(99)00003-7 Prolyl endopeptidase 3

Data from ChEMBL 36 via Core Engine