Molecule Details
| InChIKey | DFJSJLGUIXFDJP-UHFFFAOYSA-N |
|---|---|
| Compound Name | Sapitinib |
| Canonical SMILES | CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 9 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.12 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12183 |
|---|---|
| Drug Name | Sapitinib |
| CAS Number | 848942-61-0 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Sapitinib has been used in trials studying the treatment and basic science of Neoplasms, Breast Cancer, Breast Neoplasms, Metastatic Cancer, and Metastatic Breast Cancer, among others. |
Categories: Heterocyclic Compounds, Fused-Ring
Cross-references: BindingDB: 50437353 ChEBI: 132986 CHEMBL2408045 ChemSpider: 9663133 PubChem:11488320 PubChem:347828469 ZINC: ZINC000034587071
Target Activities (9)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.4 | IC50 | ChEMBL;BindingDB |
| P21860 | ERBB3 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 | 8.4 | IC50 | ChEMBL;BindingDB |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.8 | IC50 | ChEMBL;BindingDB |
| P21709 | EPHA1 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 7.8 | Kd | ChEMBL |
| O14976 | GAK | Homo sapiens | Human | PF00069 PF10409 | 6.8 | Kd | ChEMBL |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 6.4 | Kd | ChEMBL |
| P54760 | EPHB4 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 6.2 | Kd | ChEMBL |
| O43353 | RIPK2 | Homo sapiens | Human | PF00619 PF07714 | 6.1 | Kd | ChEMBL |
| P54756 | EPHA5 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 6.1 | Kd | ChEMBL |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P04626 | ERBB2 | Receptor tyrosine-protein kinase erbB-2 | inhibitor | targets |