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Compound Detail

CHEMBL459149

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O=C([C@@H]1CCCN1C(=O)CCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459149
Phase Preclinical
Structure Type MOL
InChI Key KWCKZIJGKMCYCI-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.07
ALogP
5
HBA
0
HBD
75.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O3
MW 444.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL4035
 IC50 9.06 9.06 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 0.88 nM 9.06 Inhibition of POP in Sprague-Dawley rat brain homogenates 19006380

Literature References

PubMed DOI Target Context # Activities
19006380 10.1021/jm800944x Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine