Compound Detail
CHEMBL472128
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N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNc1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL472128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRGWJCOGZPLJDY-UFYCRDLUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
3.55
ALogP
5
HBA
2
HBD
130.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 7.86 | 7.86 | 13.8 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 9 | IC50 | = | 4.6 | nM | 8.34 | Inhibition of DPP9 | 18556199 |
| Dipeptidyl peptidase 8 | IC50 | = | 13.8 | nM | 7.86 | Inhibition of DPP8 | 18556199 |
| Dipeptidyl peptidase 2 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of DPP2 | 18556199 |
| Dipeptidyl peptidase 4 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of DPP4 | 18556199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine