Molecule Details
| InChIKey | HHFBDROWDBDFBR-UHFFFAOYSA-N |
|---|---|
| Compound Name | Mln8054 |
| Canonical SMILES | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 40 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.63 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB13061 |
|---|---|
| Drug Name | MLN8054 |
| CAS Number | 869363-13-3 |
| Groups | investigational |
| ATC Codes | nan |
| Description | MLN8054 has been used in trials studying the treatment of Colon Neoplasm, Breast Neoplasm, Bladder Neoplasm, Pancreatic Neoplasm, and Advanced Malignancies. |
Categories: Heterocyclic Compounds, Fused-Ring Protein Kinase Inhibitors
Cross-references: BindingDB: 31093 ChEBI: 91366 CHEMBL259084 ChemSpider: 9887370 PDB: ZZL PubChem:11712649 PubChem:347829189 ZINC: ZINC000018825334
Target Activities (40)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O75716 | STK16 | Homo sapiens | Human | PF00069 | 9.0 | pIC50 | TTD_MultiTarget |
| O14965 | AURKA | Homo sapiens | Human | PF00069 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q8IW41 | MAPKAPK5 | Homo sapiens | Human | PF00069 | 8.1 | Kd | ChEMBL;BindingDB |
| O94768 | STK17B | Homo sapiens | Human | PF00069 | 8.1 | Kd | ChEMBL;BindingDB |
| Q9HBH9 | MKNK2 | Homo sapiens | Human | PF00069 | 7.9 | IC50 | ChEMBL;BindingDB |
| Q9UQB9 | AURKC | Homo sapiens | Human | PF00069 | 7.6 | Kd | ChEMBL;BindingDB |
| Q96GD4 | AURKB | Homo sapiens | Human | PF00069 | 7.4 | IC50 | ChEMBL;BindingDB |
| P51451 | BLK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.2 | Kd | ChEMBL;BindingDB |
| Q06418 | TYRO3 | Homo sapiens | Human | PF00041 PF07679 PF07714 | 6.9 | Ki | ChEMBL |
| Q9UEE5 | STK17A | Homo sapiens | Human | PF00069 | 6.7 | Kd | ChEMBL;BindingDB |
| P09769 | FGR | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.7 | Kd | ChEMBL;BindingDB |
| P07948 | LYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.6 | Ki | ChEMBL |
| P07947 | YES1 | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.6 | Kd | ChEMBL;BindingDB |
| Q02763 | TEK | Homo sapiens | Human | PF00041 PF10430 PF07714 | 6.5 | Kd | ChEMBL;BindingDB |
| P14867 | GABRA1 | Homo sapiens | Human | PF02931 PF02932 | 6.5 | IC50 | ChEMBL;BindingDB |
| P54762 | EPHB1 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 6.5 | Kd | ChEMBL;BindingDB |
| P29317 | EPHA2 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 6.4 | Kd | ChEMBL;BindingDB |
| O00444 | PLK4 | Homo sapiens | Human | PF00069 PF18190 PF18409 | 6.4 | Kd | ChEMBL;BindingDB |
| P54764 | EPHA4 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF07647 | 6.4 | Kd | ChEMBL;BindingDB |
| P30530 | AXL | Homo sapiens | Human | PF00041 PF13927 PF07714 | 6.4 | Kd | ChEMBL;BindingDB |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.3 | Ki | ChEMBL |
| P22607 | FGFR3 | Homo sapiens | Human | PF21165 PF07679 PF13927 PF07714 | 6.3 | Ki | ChEMBL |
| P35916 | FLT4 | Homo sapiens | Human | PF07679 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.3 | Ki | ChEMBL |
| P54760 | EPHB4 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 6.2 | Kd | ChEMBL;BindingDB |
| Q14680 | MELK | Homo sapiens | Human | PF02149 PF00069 PF21594 | 6.2 | Kd | ChEMBL |
| Q9UF33 | EPHA6 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 6.2 | Kd | ChEMBL;BindingDB |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.2 | Kd | ChEMBL;BindingDB |
| P08631 | HCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.2 | Ki | ChEMBL |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.2 | Kd | ChEMBL;BindingDB |
| P42680 | TEC | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 6.1 | Kd | ChEMBL;BindingDB |
| Q12866 | MERTK | Homo sapiens | Human | PF00041 PF00047 PF13927 PF07714 | 6.1 | Kd | ChEMBL;BindingDB |
| O15530 | PDPK1 | Homo sapiens | Human | PF14593 PF00069 | 6.1 | Ki | ChEMBL |
| P08922 | ROS1 | Homo sapiens | Human | PF00041 PF07714 | 6.1 | Ki | ChEMBL |
| P12931 | SRC | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.1 | Kd | ChEMBL;BindingDB |
| P16234 | PDGFRA | Homo sapiens | Human | PF07679 PF25305 PF07714 | 6.1 | IC50 | ChEMBL;BindingDB |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.1 | Ki | ChEMBL |
| P11362 | FGFR1 | Homo sapiens | Human | PF07679 PF00047 PF07714 | 6.0 | Ki | ChEMBL |
| P17948 | FLT1 | Homo sapiens | Human | PF07679 PF00047 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.0 | Kd | ChEMBL;BindingDB |
| P34947 | GRK5 | Homo sapiens | Human | PF00069 PF00615 | 6.0 | Ki | ChEMBL |
| Q15375 | EPHA7 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 6.0 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| O14965 | AURKA | Aurora kinase A | inhibitor | targets |