Compound Detail
CHEMBL2418629
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
COc1ccccc1Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1.Cl
Basic Information
| ChEMBL ID | CHEMBL2418629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSVMLCWPZQTZIX-GUTACTQSSA-N |
| Parent Compound | CHEMBL3040918 |
| Active Moiety | CHEMBL3040918 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
2.39
ALogP
7
HBA
1
HBD
110.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.68 | 7.68 | 20.8 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.6 | 5.6 | 2520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 20.84 | nM | 7.68 | Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate ... | 23938053 |
| Dipeptidyl peptidase 9 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate ... | 23938053 |
| Dipeptidyl peptidase 8 | IC50 | = | 1210.0 | nM | 5.92 | Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate ... | 23938053 |
| Dipeptidyl peptidase 2 | IC50 | = | 2520.0 | nM | 5.6 | Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate ... | 23938053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23938053 | 10.1016/j.bmc.2013.07.034 | Dipeptidyl peptidase 9 | 1 |
| 23938053 | 10.1016/j.bmc.2013.07.034 | Dipeptidyl peptidase 8 | 1 |
| 23938053 | 10.1016/j.bmc.2013.07.034 | Dipeptidyl peptidase 2 | 1 |
| 23938053 | 10.1016/j.bmc.2013.07.034 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine