Molecule Details
| InChIKey | OEBIHOVSAMBXIB-SJKOYZFVSA-N |
|---|---|
| Compound Name | Selitrectinib |
| Canonical SMILES | C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.14 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB14896 |
|---|---|
| Drug Name | Selitrectinib |
| CAS Number | 2097002-61-2 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Selitrectinib is under investigation in clinical trial NCT03215511 (Phase 1/2 Study of LOXO-195 in Patients With Previously Treated NTRK Fusion Cancers). |
Categories: Enzyme Inhibitors
Cross-references: BindingDB: 50507492 CHEMBL4297627 ChemSpider: 64853862
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q16620 | NTRK2 | Homo sapiens | Human | PF07679 PF13855 PF16920 PF01462 PF07714 | 8.7 | IC50 | ChEMBL;BindingDB |
| Q16288 | NTRK3 | Homo sapiens | Human | PF07679 PF00047 PF13855 PF16920 PF01462 PF07714 | 8.6 | IC50 | ChEMBL;BindingDB |
| P08922 | ROS1 | Homo sapiens | Human | PF00041 PF07714 | 8.6 | IC50 | ChEMBL;BindingDB |
| P04629 | NTRK1 | Homo sapiens | Human | PF13855 PF16920 PF07714 PF18613 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q9UM73 | ALK | Homo sapiens | Human | PF12810 PF00629 PF07714 | 6.6 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P04629 | NTRK1 | High affinity nerve growth factor receptor | inhibitor | targets |