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Compound Detail

CHEMBL342651

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O=C([C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(C(F)(F)F)cc1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342651
Phase Preclinical
Structure Type MOL
InChI Key CTXODVNSNBWUDT-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.82
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N2O2
MW 416.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 21.0 nM 7.68 Inhibition of Prolyl endopeptidase 10091698

Literature References

PubMed DOI Target Context # Activities
10091698 10.1016/s0960-894x(99)00003-7 Prolyl endopeptidase 3

Data from ChEMBL 36 via Core Engine