Compound 2365
Identifiers
- Canonical SMILES:
C(=O)(Cn1nnc(c1)COc1ccc2CN(Cc2c1)CCCOc1c(cc2C(C(=Nc2c1)N)(C)C)OCC1CC1)N1CCC(CC1)CCN1CCCC1
Bibliography (1)
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 3 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| SPIN1 / H3 | 7.22 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | not available | |||
| HBA | not available | |||
| HBD | not available | |||
| HBA + HBD | not available | |||
| AlogP | not available | |||
| TPSA | not available | |||
| RB | not available |
Radar chart
Compound properties unavailable
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
| Bibliographic ressources | Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|---|
| 1 | 3 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| 10.1021/acs.jmedchem.9b00562 | 34 | SPIN1 Q9Y657 |
Q5TEC6 Q5TEC6 |
Biochemical assay | AlphaLISA | pIC50 (half maximal inhibitory concentration, -log10) | 6.82 | |
| 10.1021/acs.jmedchem.9b00562 | 34 | SPIN1 Q9Y657 |
Q5TEC6 Q5TEC6 |
Biochemical assay | Octet BLI | pKd (dissociation constant, -log10) | 6.40 | |
| 10.1021/acs.jmedchem.9b00562 | 34 | SPIN1 Q9Y657 |
Q5TEC6 Q5TEC6 |
Biochemical assay | Isothermal Titration Calorimetry | pKd (dissociation constant, -log10) | 7.22 |
| Ta | Structure | Name | Drugbank ID |
|---|