Molecule Details
| InChIKey | ZLHFILGSQDJULK-UHFFFAOYSA-N |
|---|---|
| Compound Name | Alisertib |
| Canonical SMILES | COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 37 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.73 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB05220 |
|---|---|
| Drug Name | Alisertib |
| CAS Number | 1028486-01-2 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Alisertib is a novel aurora A kinase inhibitor under investigation for the treatment of various forms of cancer. |
Categories: Protein Kinase Inhibitors
Cross-references: BindingDB: 50277545 ChEBI: 125628 CHEMBL483158 ChemSpider: 24700147 PDB: A5B PharmGKB: PA166165015 PubChem:24771867 PubChem:347827718 Wikipedia: Alisertib ZINC: ZINC000040939534
Target Activities (37)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O75716 | STK16 | Homo sapiens | Human | PF00069 | 9.0 | pIC50 | TTD_MultiTarget |
| Q9NQS7 | INCENP | Homo sapiens | Human | PF03941 PF12178 | 9.0 | IC50 | ChEMBL |
| O14965 | AURKA | Homo sapiens | Human | PF00069 | 8.9 | IC50 | ChEMBL;BindingDB |
| O00444 | PLK4 | Homo sapiens | Human | PF00069 PF18190 PF18409 | 7.4 | Ki | ChEMBL |
| P51451 | BLK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.4 | Ki | ChEMBL |
| Q6JQN1 | ACAD10 | Homo sapiens | Human | PF00441 PF02770 PF02771 PF01636 PF00702 | 7.1 | Kd | ChEMBL |
| Q96GD4 | AURKB | Homo sapiens | Human | PF00069 | 7.0 | IC50 | ChEMBL;BindingDB |
| P29317 | EPHA2 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 7.0 | Kd | ChEMBL;BindingDB |
| O15530 | PDPK1 | Homo sapiens | Human | PF14593 PF00069 | 7.0 | Ki | ChEMBL |
| P16591 | FER | Homo sapiens | Human | PF00611 PF07714 PF00017 | 7.0 | Ki | ChEMBL |
| P42685 | FRK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.0 | Ki | ChEMBL |
| Q05397 | PTK2 | Homo sapiens | Human | PF21477 PF00373 PF18038 PF03623 PF07714 | 6.9 | Ki | ChEMBL |
| P08922 | ROS1 | Homo sapiens | Human | PF00041 PF07714 | 6.8 | Ki | ChEMBL |
| P04899 | GNAI2 | Homo sapiens | Human | PF00503 | 6.7 | Kd | ChEMBL |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.7 | Ki | ChEMBL |
| P22607 | FGFR3 | Homo sapiens | Human | PF21165 PF07679 PF13927 PF07714 | 6.7 | Ki | ChEMBL |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.5 | IC50 | ChEMBL;BindingDB |
| P11362 | FGFR1 | Homo sapiens | Human | PF07679 PF00047 PF07714 | 6.5 | Ki | ChEMBL |
| P12931 | SRC | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.5 | Ki | ChEMBL |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.5 | Ki | ChEMBL |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 6.4 | Ki | ChEMBL |
| P29376 | LTK | Homo sapiens | Human | PF12810 PF07714 | 6.4 | Ki | ChEMBL |
| Q16288 | NTRK3 | Homo sapiens | Human | PF07679 PF00047 PF13855 PF16920 PF01462 PF07714 | 6.4 | Ki | ChEMBL |
| P54764 | EPHA4 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF07647 | 6.3 | Kd | ChEMBL |
| P14867 | GABRA1 | Homo sapiens | Human | PF02931 PF02932 | 6.3 | IC50 | ChEMBL;BindingDB |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.3 | Ki | ChEMBL |
| P17612 | PRKACA | Homo sapiens | Human | PF00069 | 6.2 | Ki | ChEMBL |
| P33991 | MCM4 | Homo sapiens | Human | PF00493 PF17855 PF14551 PF17207 PF21128 | 6.2 | Kd | ChEMBL |
| Q06187 | BTK | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 6.2 | Ki | ChEMBL |
| P17948 | FLT1 | Homo sapiens | Human | PF07679 PF00047 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.1 | Ki | ChEMBL |
| P51812 | RPS6KA3 | Homo sapiens | Human | PF00069 PF00433 | 6.1 | Ki | ChEMBL |
| Q07912 | TNK2 | Homo sapiens | Human | PF09027 PF11555 PF07714 PF22931 PF14604 | 6.1 | Ki | ChEMBL |
| Q5S007 | LRRK2 | Homo sapiens | Human | PF23745 PF23744 PF23748 PF16095 PF25497 PF13855 PF00069 PF08477 | 6.1 | Ki | ChEMBL |
| P31689 | DNAJA1 | Homo sapiens | Human | PF00226 PF01556 PF00684 | 6.0 | Kd | ChEMBL |
| P42684 | ABL2 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.0 | Kd | ChEMBL |
| P53667 | LIMK1 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 6.0 | Ki | ChEMBL |
| Q16620 | NTRK2 | Homo sapiens | Human | PF07679 PF13855 PF16920 PF01462 PF07714 | 6.0 | Ki | ChEMBL |