Compound Detail
CHEMBL2147715
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Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(C#N)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2147715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVIMZQODWSMXOY-SFTDATJTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
1.44
ALogP
8
HBA
1
HBD
80.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL4653 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins ... | 22959556 |
| Dipeptidyl peptidase 4 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by... | 22959556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22959556 | 10.1016/j.bmc.2012.08.012 | Dipeptidyl peptidase 4 | 2 |
| 22959556 | 10.1016/j.bmc.2012.08.012 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine