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Compound Detail

CHEMBL3233543

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N#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233543
Phase Preclinical
Structure Type MOL
InChI Key SZHQMQDOBHYIJA-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.35
ALogP
4
HBA
0
HBD
77.3
PSA (Ų)
0.85
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 C20H20N4O2
MW 348.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 2600.0 nM 5.58 Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-... 24617858

Literature References

PubMed DOI Target Context # Activities
24617858 10.1021/jm500031w Unchecked 2
24617858 10.1021/jm500031w Prolyl endopeptidase 1
24617858 10.1021/jm500031w Prolyl endopeptidase FAP 1
24617858 10.1021/jm500031w Dipeptidyl peptidase 4 1
24617858 10.1021/jm500031w Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine