Compound Detail
CHEMBL471747
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N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL471747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAXBLMRSELOUNT-ULQDDVLXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
2.21
ALogP
6
HBA
2
HBD
157.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Dipeptidyl peptidase IV CHEMBL4295559 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of DPP8 | 18556199 |
| Dipeptidyl peptidase IV | IC50 | = | 300.0 | nM | 6.52 | Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in E... | 28826083 |
| Dipeptidyl peptidase 2 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of DPP2 | 18556199 |
| Dipeptidyl peptidase 4 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of DPP4 | 18556199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28826083 | 10.1016/j.ejmech.2017.08.024 | Dipeptidyl peptidase IV | 4 |
| 18556199 | 10.1016/j.bmcl.2008.05.080 | Dipeptidyl peptidase 8 | 1 |
| 18556199 | 10.1016/j.bmcl.2008.05.080 | Dipeptidyl peptidase 9 | 1 |
| 18556199 | 10.1016/j.bmcl.2008.05.080 | Dipeptidyl peptidase 4 | 1 |
| 18556199 | 10.1016/j.bmcl.2008.05.080 | Dipeptidyl peptidase 2 | 1 |
| 28826083 | 10.1016/j.ejmech.2017.08.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine