Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL216957

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C(=O)O)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216957
Phase Preclinical
Structure Type MOL
InChI Key FRCBKXRKIDHEMG-IRXDYDNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
1.24
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O3
MW 395.46
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.57

Activity Summary

Ki 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 1.3 nM 8.89 Inhibition of human DPP4 expressed in Caco-2 cells 17034148

Literature References

PubMed DOI Target Context # Activities
17034148 10.1021/jm060777o Dipeptidyl peptidase 8 1
17034148 10.1021/jm060777o Dipeptidyl peptidase 9 1
17034148 10.1021/jm060777o Dipeptidyl peptidase 2 1
17034148 10.1021/jm060777o Prolyl endopeptidase 1
17034148 10.1021/jm060777o Prolyl endopeptidase FAP 1
17034148 10.1021/jm060777o Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine