Molecule Details
| InChIKey | WPHKIQPVPYJNAX-UHFFFAOYSA-N |
|---|---|
| Compound Name | Ilorasertib |
| Canonical SMILES | Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 81 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.34 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11694 |
|---|---|
| Drug Name | Ilorasertib |
| CAS Number | 1227939-82-3 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Ilorasertib has been used in trials studying the treatment of Myelodysplasia, Solid Neoplasm, Advanced Cancers, Advanced Solid Tumors, and Acute Myelogenous Leukemia, among others. |
Categories: Amides Amines Antineoplastic Agents Benzene Derivatives Enzyme Inhibitors Protein Kinase Inhibitors Pyridines
Cross-references: BindingDB: 50381716 CHEMBL1980297 ChemSpider: 24809095 PubChem:46207586 PubChem:347828059 ZINC: ZINC000063298074
Target Activities (81)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P16234 | PDGFRA | Homo sapiens | Human | PF07679 PF25305 PF07714 | 9.1 | Ki | ChEMBL;BindingDB |
| P36888 | FLT3 | Homo sapiens | Human | PF00047 PF07714 | 8.9 | IC50 | ChEMBL;BindingDB |
| P30530 | AXL | Homo sapiens | Human | PF00041 PF13927 PF07714 | 8.8 | Ki | ChEMBL |
| P07948 | LYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 8.7 | Ki | ChEMBL |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 8.7 | IC50 | ChEMBL;BindingDB |
| P42685 | FRK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 8.7 | Ki | ChEMBL |
| P17948 | FLT1 | Homo sapiens | Human | PF07679 PF00047 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 8.7 | IC50 | ChEMBL;BindingDB |
| P51451 | BLK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 8.6 | Ki | ChEMBL |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 8.5 | IC50 | ChEMBL;BindingDB |
| P09619 | PDGFRB | Homo sapiens | Human | PF00047 PF13927 PF25305 PF07714 | 8.5 | IC50 | ChEMBL;BindingDB |
| P35916 | FLT4 | Homo sapiens | Human | PF07679 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 8.5 | Ki | ChEMBL |
| P07333 | CSF1R | Homo sapiens | Human | PF00047 PF25305 PF07714 | 8.5 | IC50 | ChEMBL;BindingDB |
| P08581 | MET | Homo sapiens | Human | PF07714 PF01437 PF01403 PF01833 | 8.4 | Ki | ChEMBL |
| P08922 | ROS1 | Homo sapiens | Human | PF00041 PF07714 | 8.3 | Ki | ChEMBL |
| Q16288 | NTRK3 | Homo sapiens | Human | PF07679 PF00047 PF13855 PF16920 PF01462 PF07714 | 8.2 | Ki | ChEMBL |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q96GD4 | AURKB | Homo sapiens | Human | PF00069 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q9UQB9 | AURKC | Homo sapiens | Human | PF00069 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q07912 | TNK2 | Homo sapiens | Human | PF09027 PF11555 PF07714 PF22931 PF14604 | 8.1 | Ki | ChEMBL |
| Q12851 | MAP4K2 | Homo sapiens | Human | PF00780 PF00069 | 8.1 | Ki | ChEMBL |
| Q9H2G2 | SLK | Homo sapiens | Human | PF00069 PF12474 | 8.1 | Ki | ChEMBL |
| O00444 | PLK4 | Homo sapiens | Human | PF00069 PF18190 PF18409 | 8.0 | Ki | ChEMBL |
| Q04912 | MST1R | Homo sapiens | Human | PF07714 PF01437 PF01403 PF01833 | 8.0 | Ki | ChEMBL |
| Q16620 | NTRK2 | Homo sapiens | Human | PF07679 PF13855 PF16920 PF01462 PF07714 | 8.0 | Ki | ChEMBL |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 7.9 | IC50 | ChEMBL;BindingDB |
| P51955 | NEK2 | Homo sapiens | Human | PF00069 | 7.9 | IC50 | ChEMBL |
| Q08881 | ITK | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 7.9 | Ki | ChEMBL |
| Q13188 | STK3 | Homo sapiens | Human | PF11629 PF00069 | 7.8 | Ki | ChEMBL |
| P10721 | KIT | Homo sapiens | Human | PF00047 PF07714 | 7.7 | IC50 | ChEMBL;BindingDB |
| Q8NE63 | HIPK4 | Homo sapiens | Human | PF00069 | 7.7 | Ki | ChEMBL |
| Q06187 | BTK | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 7.6 | Ki | ChEMBL |
| Q14164 | IKBKE | Homo sapiens | Human | PF00069 PF18394 PF18396 | 7.6 | Ki | ChEMBL |
| Q5S007 | LRRK2 | Homo sapiens | Human | PF23745 PF23744 PF23748 PF16095 PF25497 PF13855 PF00069 PF08477 | 7.6 | Ki | ChEMBL |
| Q9H3Y6 | SRMS | Homo sapiens | Human | PF07714 PF00017 | 7.6 | Ki | ChEMBL |
| O75116 | ROCK2 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 7.5 | Ki | ChEMBL |
| P12931 | SRC | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.5 | Ki | ChEMBL |
| P22607 | FGFR3 | Homo sapiens | Human | PF21165 PF07679 PF13927 PF07714 | 7.4 | Ki | ChEMBL |
| P29376 | LTK | Homo sapiens | Human | PF12810 PF07714 | 7.4 | Ki | ChEMBL |
| P42679 | MATK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.4 | Ki | ChEMBL |
| O95819 | MAP4K4 | Homo sapiens | Human | PF00780 PF00069 | 7.3 | Ki | ChEMBL |
| P16591 | FER | Homo sapiens | Human | PF00611 PF07714 PF00017 | 7.3 | Ki | ChEMBL |
| P43405 | SYK | Homo sapiens | Human | PF07714 PF00017 | 7.3 | Ki | ChEMBL |
| Q8N4C8 | MINK1 | Homo sapiens | Human | PF00780 PF00069 | 7.3 | Ki | ChEMBL |
| P04629 | NTRK1 | Homo sapiens | Human | PF13855 PF16920 PF07714 PF18613 | 7.2 | Ki | ChEMBL |
| P29317 | EPHA2 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 7.2 | Ki | ChEMBL |
| Q06418 | TYRO3 | Homo sapiens | Human | PF00041 PF07679 PF07714 | 7.2 | Ki | ChEMBL |
| O96017 | CHEK2 | Homo sapiens | Human | PF00498 PF00069 | 7.1 | Ki | ChEMBL |
| P06213 | INSR | Homo sapiens | Human | PF00757 PF17870 PF07714 PF01030 | 7.0 | Ki | ChEMBL |
| P23443 | RPS6KB1 | Homo sapiens | Human | PF00069 PF00433 | 7.0 | Ki | ChEMBL |
| Q02750 | MAP2K1 | Homo sapiens | Human | PF00069 | 7.0 | Ki | ChEMBL |
| P06241 | FYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.0 | IC50 | ChEMBL;BindingDB |
| O14965 | AURKA | Homo sapiens | Human | PF00069 | 6.9 | IC50 | ChEMBL;BindingDB |
| P36507 | MAP2K2 | Homo sapiens | Human | PF00069 | 6.9 | Ki | ChEMBL |
| Q05397 | PTK2 | Homo sapiens | Human | PF21477 PF00373 PF18038 PF03623 PF07714 | 6.9 | Ki | ChEMBL |
| P49336 | CDK8 | Homo sapiens | Human | PF00069 | 6.8 | Ki | ChEMBL |
| Q9H2X6 | HIPK2 | Homo sapiens | Human | PF00069 | 6.8 | Ki | ChEMBL |
| P11362 | FGFR1 | Homo sapiens | Human | PF07679 PF00047 PF07714 | 6.7 | IC50 | ChEMBL;BindingDB |
| P51957 | NEK4 | Homo sapiens | Human | PF00069 | 6.7 | IC50 | ChEMBL |
| Q15303 | ERBB4 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.7 | Ki | ChEMBL |
| Q9HBH9 | MKNK2 | Homo sapiens | Human | PF00069 | 6.7 | Ki | ChEMBL |
| Q14680 | MELK | Homo sapiens | Human | PF02149 PF00069 PF21594 | 6.6 | Ki | ChEMBL |
| Q7KZI7 | MARK2 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 6.6 | Ki | ChEMBL |
| P27448 | MARK3 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 6.5 | Ki | ChEMBL |
| Q9UM73 | ALK | Homo sapiens | Human | PF12810 PF00629 PF07714 | 6.4 | IC50 | ChEMBL;BindingDB |
| Q04771 | ACVR1 | Homo sapiens | Human | PF01064 PF07714 PF08515 | 6.4 | Ki | ChEMBL |
| Q13464 | ROCK1 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.3 | IC50 | ChEMBL;BindingDB |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.3 | Ki | ChEMBL |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.3 | Ki | ChEMBL |
| Q9BZL6 | PRKD2 | Homo sapiens | Human | PF00130 PF00169 PF00069 PF25525 | 6.3 | Ki | ChEMBL |
| Q9NYL2 | MAP3K20 | Homo sapiens | Human | PF07714 PF07647 | 6.3 | Ki | ChEMBL |
| P08069 | IGF1R | Homo sapiens | Human | PF00757 PF07714 PF01030 | 6.3 | IC50 | ChEMBL;BindingDB |
| P51812 | RPS6KA3 | Homo sapiens | Human | PF00069 PF00433 | 6.2 | Ki | ChEMBL |
| Q7L7X3 | TAOK1 | Homo sapiens | Human | PF00069 | 6.2 | Ki | ChEMBL |
| O15530 | PDPK1 | Homo sapiens | Human | PF14593 PF00069 | 6.1 | Ki | ChEMBL |
| P29597 | TYK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.1 | Ki | ChEMBL |
| Q9UEE5 | STK17A | Homo sapiens | Human | PF00069 | 6.1 | Ki | ChEMBL |
| O75582 | RPS6KA5 | Homo sapiens | Human | PF00069 PF00433 | 6.0 | Ki | ChEMBL |
| Q12809 | KCNH2 | Homo sapiens | Human | PF00027 PF00520 PF13426 | 6.0 | IC50 | ChEMBL;BindingDB |
| Q14012 | CAMK1 | Homo sapiens | Human | PF00069 | 6.0 | Ki | ChEMBL |
| Q8IU85 | CAMK1D | Homo sapiens | Human | PF00069 | 6.0 | Ki | ChEMBL |
| Q9HAZ1 | CLK4 | Homo sapiens | Human | PF00069 | 6.0 | Ki | ChEMBL |