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Compound Detail

CHEMBL4462021

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N#C[C@@H]1C[C@H](F)CN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462021
Phase Preclinical
Structure Type MOL
InChI Key MUIOBCUSYGSIMN-IRXDYDNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.92
ALogP
3
HBA
0
HBD
64.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18FN3O2
MW 363.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 Ki 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase Ki = 170.0 nM 6.77 Inhibition of recombinant human POP pre-incubated for 30 mins before addition of... 31393718

Literature References

PubMed DOI Target Context # Activities
31393718 10.1021/acs.jmedchem.9b00642 Prolyl endopeptidase 1
31393718 10.1021/acs.jmedchem.9b00642 Prolyl endopeptidase FAP 1

Data from ChEMBL 36 via Core Engine