Compound Detail
CHEMBL217040
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C#C[C@H]1CC[C@@H](C#N)N1C(=O)CN[C@H]1CC[C@H](Oc2ccc(C#N)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL217040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBFPTXDGNGGMLX-VJANTYMQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
1.75
ALogP
6
HBA
1
HBD
102.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | Ki | = | 5.0 | nM | 8.3 | Inhibition of human DPP4 expressed in Caco-2 cells | 17034148 |
| Dipeptidyl peptidase 9 | Ki | = | 23000.0 | nM | 4.64 | Inhibition of DPP9 | 17034148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034148 | 10.1021/jm060777o | Dipeptidyl peptidase 4 | 1 |
| 17034148 | 10.1021/jm060777o | Dipeptidyl peptidase 8 | 1 |
| 17034148 | 10.1021/jm060777o | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine