Compound Detail
CHEMBL370540
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N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1
Basic Information
| ChEMBL ID | CHEMBL370540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMIDPCJVTGIENJ-QEJZJMRPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
1.25
ALogP
6
HBA
2
HBD
111.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL4653 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.17 | nM | 9.77 | Inhibitory concentration against rat dipeptidylpeptidase IV | 15863294 |
| Dipeptidyl peptidase 4 | IC50 | = | 0.18 | nM | 9.74 | Inhibitory concentration against human dipeptidylpeptidase IV | 15863294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863294 | 10.1016/j.bmcl.2005.03.077 | Dipeptidyl peptidase 4 | 2 |
Data from ChEMBL 36 via Core Engine