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Compound Detail

CHEMBL4521222

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CN(CC(=O)N1CCC[C@H]1c1nnn[nH]1)C(=O)CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521222
Phase Preclinical
Structure Type MOL
InChI Key DKSUCXWJUAMCNK-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
1.34
ALogP
5
HBA
1
HBD
95.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O2
MW 356.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL2461
 IC50 4.97 4.97 10640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 10640.0 nM 4.97 Inhibition of recombinant porcine brain PREP expressed in Escherichia coli asses... 31857839

Literature References

PubMed DOI Target Context # Activities
31857839 10.1021/acsmedchemlett.9b00394 Prolyl endopeptidase 3
34671446 10.1021/acsmedchemlett.1c00399 HEK293 1

Data from ChEMBL 36 via Core Engine