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Compound Detail

CHEMBL3233541

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N#C[C@@H]1CCCN1C(=O)C1(NC(=O)c2ccnc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233541
Phase Preclinical
Structure Type MOL
InChI Key QMSPXZINNSNSNF-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.01
ALogP
4
HBA
1
HBD
86.1
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4O2
MW 334.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 46000.0 nM 4.34 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