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Compound Detail

CHEMBL382281

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N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382281
Phase Preclinical
Structure Type MOL
InChI Key FNGGPTXPSYMFFA-STQMWFEESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
0.77
ALogP
4
HBA
2
HBD
107.4
PSA (Ų)
0.85
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 C15H17N3O3
MW 287.32
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.16

Activity Summary

Ki 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 470.0 nM 6.33 Inhibition of human DPP4 16236500

Literature References

PubMed DOI Target Context # Activities
16236500 10.1016/j.bmcl.2005.09.037 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine