Compound Detail
CHEMBL4169745
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N#CC1CC(N=[N+]=[N-])CN1C(=O)C(N)CCCCN(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL4169745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMSIZUSRUSDICG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
6.30
ALogP
5
HBA
1
HBD
122.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase IV CHEMBL4295559 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase IV | IC50 | = | 580.0 | nM | 6.24 | 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 |
Data from ChEMBL 36 via Core Engine