Compound 2357
Identifiers
- Canonical SMILES:
COc1cc2c(cc1OCCCN1Cc3ccccc3C1)N=C(N)C21CCCC1
- IUPAC name:
6'-[3-(2,3-dihydro-1H-isoindol-2-yl)propoxy]-5'-methoxyspiro[cyclopentane-1,3'-indol]-2'-amine
External links
 H7Q |
Bibliography (1)
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| SPIN1 / H3 | 6.18 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 391.23 g/mol | |||
| HBA | 5 | |||
| HBD | 2 | |||
| HBA + HBD | 7 | |||
| AlogP | 3.71 | |||
| TPSA | 62.89 | |||
| RB | 6 |
Radar chart
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 | 1 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| 10.1021/acs.jmedchem.9b00562 | 11b | SPIN1 Q9Y657 |
Q5TEC6 Q5TEC6 |
Biochemical assay | AlphaLISA | pIC50 (half maximal inhibitory concentration, -log10) | 6.18 |
| Ta | Structure | Name | Drugbank ID |
|---|