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Compound Detail

CHEMBL216453

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CC(C)(CC(=O)NCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216453
Phase Preclinical
Structure Type MOL
InChI Key FKTSFSUHGOSLQX-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.59
ALogP
4
HBA
2
HBD
85.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F3N4O2
MW 410.44
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 190.0 nM 6.72 In vitro inhibition of DPP-4 17194587

Literature References

PubMed DOI Target Context # Activities
17194587 10.1016/j.bmcl.2006.12.019 Dipeptidyl peptidase 4 1
17194587 10.1016/j.bmcl.2006.12.019 Dipeptidyl peptidase 2 1
17194587 10.1016/j.bmcl.2006.12.019 Dipeptidyl peptidase 8 1
17194587 10.1016/j.bmcl.2006.12.019 Prolyl endopeptidase FAP 1

Data from ChEMBL 36 via Core Engine