Molecule Details
| InChIKey | XIIOFHFUYBLOLW-UHFFFAOYSA-N |
|---|---|
| Canonical SMILES | COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 2 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.35 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB15685 |
|---|---|
| Drug Name | Selpercatinib |
| CAS Number | 2152628-33-4 |
| Groups | approved investigational |
| ATC Codes | L01EX22 |
| Description | Selpercatinib is a kinase inhibitor with enhanced specificity for RET tyrosine kinase receptors (RTKs) over other RTK classes.[A202055, A202052, L13604] Enhanced RET (Rearranged during transfection) oncogene expression is a hallmark of many cancers. Although multikinase inhibitors, including [caboza... |
Categories: Agents that produce hypertension Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (strength unknown) Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Hepatotoxic Agents Kinase Inhibitor MATE 1 Inhibitors MATE inhibitors P-glycoprotein inhibitors P-glycoprotein substrates Protein Kinase Inhibitors QTc Prolonging Agents Rearranged during Transfection (RET) Inhibitors Tyrosine Kinase Inhibitors
Cross-references: BindingDB: 296429 CHEMBL4559134 ChemSpider: 72379991 Drugs Product Database (DPD): 23604 RxCUI: 2370147 Wikipedia: Selpercatinib
Target Activities (2)
DrugBank Target Actions (14)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A Subfamily | inhibitor | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P07949 | RET | Proto-oncogene tyrosine-protein kinase receptor Ret | inhibitor | targets |
| P11362 | FGFR1 | Fibroblast growth factor receptor 1 | inhibitor | targets |
| P17948 | FLT1 | Vascular endothelial growth factor receptor 1 | inhibitor | targets |
| P21802 | FGFR2 | Fibroblast growth factor receptor 2 | inhibitor | targets |
| P22607 | FGFR3 | Fibroblast growth factor receptor 3 | inhibitor | targets |
| P35916 | FLT4 | Vascular endothelial growth factor receptor 3 | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| Q96FL8 | SLC47A1 | Multidrug and toxin extrusion protein 1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |