Molecule Details
| InChIKey | SADXACCFNXBCFY-IYNHSRRRSA-N |
|---|---|
| Compound Name | Pyrotinib |
| Canonical SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.88 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB14993 |
|---|---|
| Drug Name | Pyrotinib |
| CAS Number | 1269662-73-8 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Pyrotinib is under investigation in clinical trial NCT03756064 (Neoadjuvant Study of Pyrotinib in Patients With HER2 Positive Breast Cancer). |
Categories: Acids, Acyclic Acrylates Amides Heterocyclic Compounds, Fused-Ring Quinolines
Cross-references: BindingDB: 139991 CHEMBL3647420 ChemSpider: 52083721 ZINC: ZINC000068250550
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.3 | IC50 | ChEMBL |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.9 | IC50 | ChEMBL;BindingDB |
| Q06187 | BTK | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 7.5 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P00533 | EGFR | Epidermal growth factor receptor | inhibitor | targets |