Compound Detail
CHEMBL4168495
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N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCC(=O)N1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL4168495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAYBKOMLOGUZDJ-SRVKXCTJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
-0.67
ALogP
6
HBA
2
HBD
151.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase IV CHEMBL4295559 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase IV | IC50 | = | 480.0 | nM | 6.32 | Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in E... | 28826083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28826083 | 10.1016/j.ejmech.2017.08.024 | Dipeptidyl peptidase IV | 3 |
| 28826083 | 10.1016/j.ejmech.2017.08.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine