Compound 2363
Identifiers
- Canonical SMILES:
CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC3CC3)cc12
- IUPAC name:
5-(cyclopropylmethoxy)-6-[3-(2,3-dihydro-1H-isoindol-2-yl)propoxy]-3,3-dimethyl-3H-indol-2-amine
Bibliography (1)
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 3 | 0 | 0 | 1 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| SPIN1 / H3 | 7.81 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 405.24 g/mol | |||
| HBA | 5 | |||
| HBD | 2 | |||
| HBA + HBD | 7 | |||
| AlogP | 4.07 | |||
| TPSA | 62.89 | |||
| RB | 8 |
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 | 3 | 0 | 0 | 1 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| 10.1021/acs.jmedchem.9b00562 | 25 | SPIN1 Q9Y657 |
Q5TEC6 Q5TEC6 |
Biochemical assay | AlphaLISA | pIC50 (half maximal inhibitory concentration, -log10) | 6.44 | |
| 10.1021/acs.jmedchem.9b00562 | 25 | SPIN1 Q9Y657 |
Q5TEC6 Q5TEC6 |
Biochemical assay | Octet BLI | pKd (dissociation constant, -log10) | 7.03 | |
| 10.1021/acs.jmedchem.9b00562 | 25 | SPIN1 Q9Y657 |
Q5TEC6 Q5TEC6 |
Biochemical assay | Isothermal Titration Calorimetry | pKd (dissociation constant, -log10) | 7.81 |
Cytotoxicity data
| Bibliography | Name | Assay name | Cell line | Compound concentration (μM) | Toxicity |
|---|---|---|---|---|---|
| 10.1021/acs.jmedchem.9b00562 | 25 | Cell death | U2OS | 3.000 | yes |
| Ta | Structure | Name | Drugbank ID |
|---|