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Compound Detail

CHEMBL435223

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CC(C)(CC(=O)N1CCC[C@H]1C(=O)C1CCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435223
Phase Preclinical
Structure Type MOL
InChI Key GSZHMPLZQUQVSY-FKBYEOEOSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

517.7
MW (Da)
2.09
ALogP
6
HBA
1
HBD
115.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H43N3O6
MW 517.67
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness -0.16

Activity Summary

IC50 6 meas. best 9.49
Kd 3 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL2461
 IC50 9.49 9.49 0.3 2
Unchecked
CHEMBL612545
 IC50 9.49 8.7467 0.3 3
Prolyl endopeptidase
CHEMBL3202
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 Kd 7.42 7.255 38.0 2
Prolyl endopeptidase
CHEMBL3202
 Kd 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 0.32 nM 9.49 In vitro inhibition of prolyl oligopeptidase (POP) from pig brain 14521416
Prolyl endopeptidase IC50 = 0.32 nM 9.49 In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM... 16033257
Unchecked IC50 = 0.32 nM 9.49 Inhibition of pig brain PREP using Suc-GlyPro-7-amido-4-methylcoumarin as substr... 38546708
Unchecked IC50 = 2.0 nM 8.7 Inhibition of recombinant human PREP Asn483Ala mutant proteolytic activity trans... 38546708
Prolyl endopeptidase IC50 = 4.0 nM 8.4 Inhibition of recombinant human PREP proteolytic activity transfected in PREP kn... 38546708
Unchecked IC50 = 9.0 nM 8.05 Inhibition of recombinant human PREP Leu499Cys mutant proteolytic activity trans... 38546708
Unchecked Kd = 38.0 nM 7.42 Binding affinity to PREP Asn483Ala mutant (unknown origin) assessed as binding c... 38546708
Unchecked Kd = 82.0 nM 7.09 Binding affinity to PREP Leu499Cys mutant (unknown origin) assessed as binding c... 38546708
Prolyl endopeptidase Kd = 90.0 nM 7.05 Binding affinity to human wildype PREP assessed as binding constant by ITC analy... 38546708

Literature References

PubMed DOI Target Context # Activities
38546708 10.1021/acs.jmedchem.3c01993 Unchecked 14
38546708 10.1021/acs.jmedchem.3c01993 Prolyl endopeptidase 5
14521416 10.1021/jm030811o Prolyl endopeptidase 1
14521416 10.1021/jm030811o No relevant target 1
16033257 10.1021/jm0500020 Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine