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Compound Detail

CHEMBL2425882

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC#CC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425882
Phase Preclinical
Structure Type MOL
InChI Key OLQXVSOYOOMEQI-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
-0.02
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.80
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 C17H22N4O2
MW 314.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.66 5.66 2177.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 2177.5 nM 5.66 Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 min... 23994324

Literature References

PubMed DOI Target Context # Activities
23994324 10.1016/j.ejmech.2013.08.010 Dipeptidyl peptidase 4 1
23994324 10.1016/j.ejmech.2013.08.010 Dipeptidyl peptidase 9 1
23994324 10.1016/j.ejmech.2013.08.010 Dipeptidyl peptidase 8 1

Data from ChEMBL 36 via Core Engine