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Compound Detail

CHEMBL327166

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CC(C)(CNc1ccc(C#N)cn1)NCC(=O)N1CCC[C@H]1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327166
Phase Preclinical
Structure Type MOL
InChI Key CPYUYVRELYDHIL-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.25
ALogP
6
HBA
2
HBD
104.8
PSA (Ų)
0.81
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 C17H22N6O
MW 326.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 29.0 nM 7.54 Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic... 12801240

Literature References

PubMed DOI Target Context # Activities
12801240 10.1021/jm030091l Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine