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Compound Detail

CHEMBL4751194

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Cn1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751194
Phase Preclinical
Structure Type MOL
InChI Key VRLDMKRCCWBNMD-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.8
MW (Da)
2.84
ALogP
4
HBA
1
HBD
78.1
PSA (Ų)
0.85
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 C19H17ClF2N4O2
MW 406.82
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.02

Activity Summary

IC50 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 6.98 6.98 104.0 1
Prolyl endopeptidase
CHEMBL3202
 IC50 6.21 6.21 624.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase FAP IC50 = 104.0 nM 6.98 Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay 33571650
Prolyl endopeptidase IC50 = 624.0 nM 6.21 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