Molecule Details
| InChIKey | SQSZANZGUXWJEA-UHFFFAOYSA-N |
|---|---|
| Compound Name | Gandotinib |
| Canonical SMILES | Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.5 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB13040 |
|---|---|
| Drug Name | Gandotinib |
| CAS Number | 1229236-86-5 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Gandotinib has been used in trials studying the treatment of Myelofibrosis, Polycythemia Vera, Primary Myelofibrosis, Thrombocythemia, Essential, and Myeloproliferative Disorders, among others. |
Categories: Janus Kinase 2, antagonists & inhibitors Janus Kinases, antagonists & inhibitors
Cross-references: ChEBI: 188757 CHEMBL2107823 ChemSpider: 25027412 PDB: QQC PubChem:46213929 PubChem:347829172 Wikipedia: Gandotinib ZINC: ZINC000068245097
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P23458 | JAK1 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 8.1 | IC50 | ChEMBL |
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 8.0 | IC50 | ChEMBL |
| O14965 | AURKA | Homo sapiens | Human | PF00069 | 7.8 | Kd | ChEMBL |
| P29597 | TYK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.4 | IC50 | ChEMBL |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.3 | IC50 | ChEMBL |
| P53667 | LIMK1 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 6.4 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| O60674 | JAK2 | Tyrosine-protein kinase JAK2 | modulator | targets |