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Compound Detail

CHEMBL4797809

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N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1coc(-c2ccc(Cl)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797809
Phase Preclinical
Structure Type MOL
InChI Key NSGVYMSFTNIZMA-LBPRGKRZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.8
MW (Da)
2.48
ALogP
5
HBA
1
HBD
99.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClF2N4O3
MW 394.77
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 7.03 7.03 93.0 1
Prolyl endopeptidase
CHEMBL3202
 IC50 5.4 5.4 3997.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase FAP IC50 = 93.0 nM 7.03 Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay 33571650
Prolyl endopeptidase IC50 = 3997.0 nM 5.4 Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay 33571650

Literature References

PubMed DOI Target Context # Activities
33571650 10.1016/j.bmcl.2021.127846 Prolyl endopeptidase FAP 2
33571650 10.1016/j.bmcl.2021.127846 Prolyl endopeptidase 1
33571650 10.1016/j.bmcl.2021.127846 Unchecked 1

Data from ChEMBL 36 via Core Engine