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

CHEMBL1650419

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
Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1-c1ccoc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650419
Phase Preclinical
Structure Type MOL
InChI Key OTWOJSKAHAFYKD-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.66
ALogP
7
HBA
1
HBD
101.1
PSA (Ų)
0.74
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 C22H23N5O2
MW 389.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.11 7.11 77.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 77.0 nM 7.11 Inhibition of human DPP4 21186796

Literature References

PubMed DOI Target Context # Activities
21186796 10.1021/jm101016w Liver microsomes 2
21186796 10.1021/jm101016w Dipeptidyl peptidase 8 1
21186796 10.1021/jm101016w Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine