Compound Detail
CHEMBL518144
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N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN(c1cccc2ccccc12)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL518144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIEOSVALBWLZSH-VBOOUTDYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
6.43
ALogP
5
HBA
1
HBD
122.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 2 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of DPP2 | 18556199 |
| Dipeptidyl peptidase 9 | IC50 | = | 82.0 | nM | 7.09 | Inhibition of DPP9 | 18556199 |
| Dipeptidyl peptidase 8 | IC50 | = | 187.0 | nM | 6.73 | Inhibition of DPP8 | 18556199 |
| Dipeptidyl peptidase 4 | IC50 | = | 2500.0 | nM | 5.6 | 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