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Compound Detail

CHEMBL1083032

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N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2CN(C(=O)CO)C[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1083032
Phase Preclinical
Structure Type MOL
InChI Key HNJOMWLWAYUTSX-CRWXNKLISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
-0.68
ALogP
5
HBA
2
HBD
96.7
PSA (Ų)
0.72
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 C16H24N4O3
MW 320.39
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 14.0 nM 7.85 Inhibition of DPP4 20488702

Literature References

PubMed DOI Target Context # Activities
20488702 10.1016/j.bmcl.2010.04.120 Dipeptidyl peptidase 4 1
20488702 10.1016/j.bmcl.2010.04.120 Dipeptidyl peptidase 8 1
20488702 10.1016/j.bmcl.2010.04.120 Dipeptidyl peptidase 9 1

Data from ChEMBL 36 via Core Engine