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Compound Detail

CHEMBL323129

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

Basic Information

ChEMBL ID CHEMBL323129
Phase Preclinical
Structure Type MOL
InChI Key BGLKOWWSRSEPEL-PEHGTWAWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
-0.85
ALogP
5
HBA
3
HBD
102.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H20N4O2
MW 240.31
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.66 6.66 218.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 218.0 nM 6.66 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