Molecule Details
| InChIKey | KDGFLJKFZUIJMX-UHFFFAOYSA-N |
|---|---|
| Compound Name | Alectinib |
| Canonical SMILES | CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 10 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.18 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11363 |
|---|---|
| Drug Name | Alectinib |
| CAS Number | 1256580-46-7 |
| Groups | approved investigational |
| ATC Codes | L01ED03 |
| Description | Alectinib is a second generation oral drug that selectively inhibits the activity of anaplastic lymphoma kinase (ALK) tyrosine kinase. It is specifically used in the treatment of non-small cell lung cancer (NSCLC) expressing the ALK-EML4 (echinoderm microtubule-associated protein-like 4) fusion prot... |
Categories: Anaplastic lymphoma kinase (ALK) inhibitors Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Substrates Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Indoles Kinase Inhibitor Narrow Therapeutic Index Drugs P-glycoprotein inhibitors P-glycoprotein substrates Protein Kinase Inhibitors Tyrosine Kinase Inhibitors
Cross-references: BindingDB: 50362781 ChEBI: 90936 CHEMBL1738797 ChemSpider: 26326738 Drugs Product Database (DPD): 22813 D10542 PDB: EMH PharmGKB: PA166160050 PubChem:49806720 PubChem:310265230 RxCUI: 1727455 Wikipedia: Alectinib ZINC: ZINC000066166864
Target Activities (10)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q9UM73 | ALK | Homo sapiens | Human | PF12810 PF00629 PF07714 | 8.0 | IC50 | ChEMBL;BindingDB |
| P78362 | SRPK2 | Homo sapiens | Human | PF00069 | 7.5 | IC50 | ChEMBL;BindingDB |
| Q96SB4 | SRPK1 | Homo sapiens | Human | PF00069 | 7.3 | IC50 | ChEMBL;BindingDB |
| Q9HC35 | EML4 | Homo sapiens | Human | PF23409 PF23414 PF03451 | 7.3 | IC50 | ChEMBL |
| P04629 | NTRK1 | Homo sapiens | Human | PF13855 PF16920 PF07714 PF18613 | 7.2 | IC50 | BindingDB |
| P21709 | EPHA1 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 6.7 | Kd | ChEMBL |
| O14976 | GAK | Homo sapiens | Human | PF00069 PF10409 | 6.6 | Kd | ChEMBL |
| Q15067 | ACOX1 | Homo sapiens | Human | PF01756 PF22924 PF02770 PF14749 | 6.6 | Kd | ChEMBL |
| P78368 | CSNK1G2 | Homo sapiens | Human | PF12605 PF00069 | 6.3 | Kd | ChEMBL |