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Compound Detail

CHEMBL519585

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CC(C)(CNC(=O)c1ccc2[nH]cnc2c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519585
Phase Preclinical
Structure Type MOL
InChI Key QPKRORKNBAZSFV-KBPBESRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
1.12
ALogP
5
HBA
3
HBD
113.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23FN6O2
MW 386.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.24 8.24 5.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 5.7 nM 8.24 Inhibition of DPP4 in human plasma by fluorescence assay 18243000

Literature References

PubMed DOI Target Context # Activities
18243000 10.1016/j.bmc.2008.01.016 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine