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Compound Detail

CHEMBL514935

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O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514935
Phase Preclinical
Structure Type MOL
InChI Key CGNDSPDNAKUKGO-STQMWFEESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
-0.19
ALogP
6
HBA
1
HBD
64.6
PSA (Ų)
0.81
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 C16H22F2N6O
MW 352.39
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.87 6.87 134.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 134.0 nM 6.87 Inhibition of human recombinant DPP4 19275964

Literature References

PubMed DOI Target Context # Activities
19275964 10.1016/j.bmcl.2009.02.041 MDCK 2
19275964 10.1016/j.bmcl.2009.02.041 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19275964 10.1016/j.bmcl.2009.02.041 Dipeptidyl peptidase 4 1
19275964 10.1016/j.bmcl.2009.02.041 Dipeptidyl peptidase 2 1
19275964 10.1016/j.bmcl.2009.02.041 Dipeptidyl peptidase 8 1

Data from ChEMBL 36 via Core Engine