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Compound Detail

CHEMBL2425068

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Cc1nc2c(o1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425068
Phase Preclinical
Structure Type MOL
InChI Key YNXKDZAZTKIGHB-HYSWKAIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.43
ALogP
5
HBA
1
HBD
64.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F2N3O2
MW 335.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 11.0 nM 7.96 Inhibition of human DPP4 23972441

Literature References

PubMed DOI Target Context # Activities
23972441 10.1016/j.bmcl.2013.07.061 Prolyl endopeptidase FAP 1
23972441 10.1016/j.bmcl.2013.07.061 Dipeptidyl peptidase 8 1
23972441 10.1016/j.bmcl.2013.07.061 Dipeptidyl peptidase 2 1
23972441 10.1016/j.bmcl.2013.07.061 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine