Molecule Details
| InChIKey | ULXXDDBFHOBEHA-CWDCEQMOSA-N |
|---|---|
| Compound Name | Afatinib |
| Canonical SMILES | CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 15 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.84 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08916 |
|---|---|
| Drug Name | Afatinib |
| CAS Number | 850140-72-6 |
| Groups | approved investigational |
| ATC Codes | L01EB03 |
| Description | Afatinib is a 4-anilinoquinazoline tyrosine kinase inhibitor in the form of a dimaleate salt available as Boehringer Ingelheim's brand name Gilotrif [FDA Label]. For oral use, afatinib tablets are a first-line (initial) treatment for patients with metastatic non-small cell lung cancer (NSCLC) with c... |
Categories: Amides Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Enzyme Inhibitors Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors Heterocyclic Compounds, Fused-Ring Kinase Inhibitor P-glycoprotein inhibitors P-glycoprotein substrates Protein Kinase Inhibitors Quinazolines Tyrosine Kinase Inhibitors
Cross-references: BindingDB: 50322823 ChEBI: 61390 CHEMBL1173655 ChemSpider: 8360155 Drugs Product Database (DPD): 22160 D09724 PDB: 0WM PharmGKB: PA165981154 PubChem:10184653 PubChem:175427153 RxCUI: 1430438 Wikipedia: Afatinib ZINC: ZINC000003976838
Target Activities (15)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 9.0 | IC50 | ChEMBL;BindingDB |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.2 | pIC50 | TTD_MultiTarget |
| Q15303 | ERBB4 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.2 | IC50 | ChEMBL;BindingDB |
| O14976 | GAK | Homo sapiens | Human | PF00069 PF10409 | 7.1 | Kd | ChEMBL;BindingDB |
| P08581 | MET | Homo sapiens | Human | PF07714 PF01437 PF01403 PF01833 | 6.8 | Kd | ChEMBL |
| P51451 | BLK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.7 | Kd | ChEMBL;BindingDB |
| P51617 | IRAK1 | Homo sapiens | Human | PF00531 PF00069 | 6.6 | Kd | ChEMBL;BindingDB |
| Q9UF33 | EPHA6 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 6.5 | Kd | ChEMBL;BindingDB |
| Q8NE63 | HIPK4 | Homo sapiens | Human | PF00069 | 6.4 | Kd | ChEMBL;BindingDB |
| P15735 | PHKG2 | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL;BindingDB |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.2 | Kd | ChEMBL;BindingDB |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.2 | Kd | ChEMBL;BindingDB |
| P07948 | LYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.1 | IC50 | ChEMBL |
| P49137 | MAPKAPK2 | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL |
| Q13627 | DYRK1A | Homo sapiens | Human | PF00069 | 6.0 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (7)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P00533 | EGFR | Epidermal growth factor receptor | inhibitor | targets |
| P04626 | ERBB2 | Receptor tyrosine-protein kinase erbB-2 | inhibitor | targets |
| Q15303 | ERBB4 | Receptor tyrosine-protein kinase erbB-4 | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |