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Compound Detail

CHEMBL2385296

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COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385296
Phase Preclinical
Structure Type MOL
InChI Key ZOZXAKSTNNIXSO-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.15
ALogP
5
HBA
1
HBD
95.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O3
MW 414.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 1000.0 nM 6.0 Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-P... 24900696

Literature References

PubMed DOI Target Context # Activities
24900696 10.1021/ml300410d Prolyl endopeptidase 1
24900696 10.1021/ml300410d Dipeptidyl peptidase 2 1
24900696 10.1021/ml300410d Unchecked 1
24900696 10.1021/ml300410d Dipeptidyl peptidase 4 1
24900696 10.1021/ml300410d Prolyl endopeptidase FAP 1

Data from ChEMBL 36 via Core Engine