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Compound Detail

CHEMBL452297

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N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452297
Phase Preclinical
Structure Type MOL
InChI Key OBNGNIKPSDKQJF-TZMCWYRMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
1.76
ALogP
3
HBA
2
HBD
75.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21F4N3O2
MW 375.37
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.07 7.07 85.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 85.0 nM 7.07 Inhibition of DPP4 18524582
Dipeptidyl peptidase 8 IC50 = 27000.0 nM 4.57 Inhibition of DPP8 18524582

Literature References

PubMed DOI Target Context # Activities
18524582 10.1016/j.bmcl.2008.05.061 Dipeptidyl peptidase 4 1
18524582 10.1016/j.bmcl.2008.05.061 Dipeptidyl peptidase 8 1

Data from ChEMBL 36 via Core Engine