Molecule Details
| InChIKey | JWNPDZNEKVCWMY-VQHVLOKHSA-N |
|---|---|
| Compound Name | Neratinib |
| Canonical SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 57 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.95 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11828 |
|---|---|
| Drug Name | Neratinib |
| CAS Number | 698387-09-6 |
| Groups | approved investigational |
| ATC Codes | L01EH02 |
| Description | Neratinib was approved in July 2017 for use as an extended adjuvant therapy in Human Epidermal Growth Factor Receptor 2 (HER2) positive breast cancer. Approval was granted to Puma Biotechnology Inc. for the tradename Nerlynx. Neratinib is currently under investigation for use in many other forms of ... |
Categories: Antineoplastic Agents Antineoplastic and Immunomodulating Agents 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 Human epidermal growth factor receptor 2 (HER2) tyrosine kinase inhibitors Kinase Inhibitor Narrow Therapeutic Index Drugs P-glycoprotein inhibitors Protein Kinase Inhibitors Tyrosine Kinase Inhibitors
Cross-references: BindingDB: 50161957 ChEBI: 61397 CHEMBL180022 ChemSpider: 8091392 Drugs Product Database (DPD): 23331 PubChem:9915743 PubChem:347828174 RxCUI: 1940643 Wikipedia: Neratinib ZINC: ZINC000003916214
Target Activities (57)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q9Y4K4 | MAP4K5 | Homo sapiens | Human | PF00780 PF00069 | 9.2 | Kd | ChEMBL;BindingDB |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.7 | IC50 | ChEMBL;BindingDB |
| Q15303 | ERBB4 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.6 | Kd | ChEMBL;BindingDB |
| Q9Y6E0 | STK24 | Homo sapiens | Human | PF20929 PF00069 | 8.2 | Kd | ChEMBL;BindingDB |
| Q9P289 | STK26 | Homo sapiens | Human | PF20929 PF00069 | 8.1 | Kd | ChEMBL;BindingDB |
| P21860 | ERBB3 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 | 8.1 | Kd | ChEMBL;BindingDB |
| Q8IVH8 | MAP4K3 | Homo sapiens | Human | PF00780 PF00069 | 8.1 | Kd | ChEMBL;BindingDB |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.1 | pIC50 | TTD_MultiTarget |
| O00506 | STK25 | Homo sapiens | Human | PF20929 PF00069 | 7.9 | Kd | ChEMBL;BindingDB |
| O94804 | STK10 | Homo sapiens | Human | PF00069 PF12474 | 7.9 | Kd | ChEMBL;BindingDB |
| Q02750 | MAP2K1 | Homo sapiens | Human | PF00069 | 7.8 | Kd | ChEMBL;BindingDB |
| Q56UN5 | MAP3K19 | Homo sapiens | Human | PF00069 | 7.8 | Kd | ChEMBL;BindingDB |
| P36507 | MAP2K2 | Homo sapiens | Human | PF00069 | 7.6 | Kd | ChEMBL;BindingDB |
| Q8N4C8 | MINK1 | Homo sapiens | Human | PF00780 PF00069 | 7.5 | Kd | ChEMBL;BindingDB |
| Q9Y6R4 | MAP3K4 | Homo sapiens | Human | PF19431 PF00069 | 7.4 | Kd | ChEMBL;BindingDB |
| Q13188 | STK3 | Homo sapiens | Human | PF11629 PF00069 | 7.2 | Kd | ChEMBL;BindingDB |
| Q13163 | MAP2K5 | Homo sapiens | Human | PF00564 PF00069 | 7.2 | Kd | ChEMBL;BindingDB |
| Q9H2G2 | SLK | Homo sapiens | Human | PF00069 PF12474 | 7.2 | Kd | ChEMBL;BindingDB |
| Q13177 | PAK2 | Homo sapiens | Human | PF00786 PF00069 | 7.1 | Kd | ChEMBL;BindingDB |
| P51451 | BLK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.1 | Kd | ChEMBL;BindingDB |
| Q92918 | MAP4K1 | Homo sapiens | Human | PF00780 PF00069 | 7.0 | Kd | ChEMBL;BindingDB |
| Q9P2K8 | EIF2AK4 | Homo sapiens | Human | PF12745 PF00069 PF05773 PF13393 | 7.0 | Kd | ChEMBL;BindingDB |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.9 | Kd | ChEMBL;BindingDB |
| Q99759 | MAP3K3 | Homo sapiens | Human | PF00564 PF00069 | 6.9 | Kd | ChEMBL;BindingDB |
| Q9H093 | NUAK2 | Homo sapiens | Human | PF00069 | 6.8 | Kd | ChEMBL;BindingDB |
| Q9UKE5 | TNIK | Homo sapiens | Human | PF00780 PF00069 | 6.8 | Kd | ChEMBL;BindingDB |
| Q06187 | BTK | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 6.8 | Kd | ChEMBL;BindingDB |
| P30530 | AXL | Homo sapiens | Human | PF00041 PF13927 PF07714 | 6.7 | Kd | ChEMBL;BindingDB |
| Q13153 | PAK1 | Homo sapiens | Human | PF00786 PF00069 | 6.7 | Kd | ChEMBL;BindingDB |
| P57059 | SIK1 | Homo sapiens | Human | PF00069 PF23312 | 6.7 | Kd | ChEMBL;BindingDB |
| Q12851 | MAP4K2 | Homo sapiens | Human | PF00780 PF00069 | 6.7 | Kd | ChEMBL;BindingDB |
| P07947 | YES1 | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.6 | Kd | ChEMBL;BindingDB |
| O14976 | GAK | Homo sapiens | Human | PF00069 PF10409 | 6.6 | Kd | ChEMBL;BindingDB |
| Q13043 | STK4 | Homo sapiens | Human | PF11629 PF00069 | 6.6 | Kd | ChEMBL;BindingDB |
| P51955 | NEK2 | Homo sapiens | Human | PF00069 | 6.6 | IC50 | ChEMBL;BindingDB |
| P49674 | CSNK1E | Homo sapiens | Human | PF00069 | 6.5 | Kd | ChEMBL;BindingDB |
| O95819 | MAP4K4 | Homo sapiens | Human | PF00780 PF00069 | 6.5 | Kd | ChEMBL;BindingDB |
| Q9UEE5 | STK17A | Homo sapiens | Human | PF00069 | 6.5 | Kd | ChEMBL;BindingDB |
| P80370 | DLK1 | Homo sapiens | Human | PF00008 | 6.4 | Kd | ChEMBL |
| Q12852 | MAP3K12 | Homo sapiens | Human | PF07714 | 6.4 | Kd | ChEMBL;BindingDB |
| P35590 | TIE1 | Homo sapiens | Human | PF00041 PF00047 PF07714 | 6.4 | Kd | ChEMBL;BindingDB |
| Q12866 | MERTK | Homo sapiens | Human | PF00041 PF00047 PF13927 PF07714 | 6.4 | Kd | ChEMBL;BindingDB |
| Q9Y2U5 | MAP3K2 | Homo sapiens | Human | PF00564 PF00069 | 6.3 | Kd | ChEMBL;BindingDB |
| P08631 | HCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.3 | Kd | ChEMBL;BindingDB |
| P16591 | FER | Homo sapiens | Human | PF00611 PF07714 PF00017 | 6.3 | Kd | ChEMBL;BindingDB |
| O14733 | MAP2K7 | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL;BindingDB |
| P41240 | CSK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.3 | Kd | ChEMBL;BindingDB |
| P07332 | FES | Homo sapiens | Human | PF00611 PF07714 PF00017 | 6.2 | Kd | ChEMBL;BindingDB |
| P07333 | CSF1R | Homo sapiens | Human | PF00047 PF25305 PF07714 | 6.2 | Kd | ChEMBL;BindingDB |
| Q07912 | TNK2 | Homo sapiens | Human | PF09027 PF11555 PF07714 PF22931 PF14604 | 6.2 | Kd | ChEMBL;BindingDB |
| O43283 | MAP3K13 | Homo sapiens | Human | PF07714 | 6.1 | Kd | ChEMBL;BindingDB |
| Q3MIX3 | ADCK5 | Homo sapiens | Human | PF03109 | 6.1 | Kd | ChEMBL |
| P07948 | LYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.1 | Kd | ChEMBL;BindingDB |
| Q15139 | PRKD1 | Homo sapiens | Human | PF00130 PF00169 PF00069 PF25525 | 6.1 | Kd | ChEMBL;BindingDB |
| O96017 | CHEK2 | Homo sapiens | Human | PF00498 PF00069 | 6.1 | Kd | ChEMBL;BindingDB |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.1 | IC50 | ChEMBL;BindingDB |
| Q9BYT3 | STK33 | Homo sapiens | Human | PF00069 | 6.0 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (8)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | alpha1-acid glycoprotein | substrate | carriers |
| P02768 | ALB | Albumin | substrate | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P31513 | P31513 | Flavin-containing monooxygenase 3 | substrate | enzymes |
| P00533 | EGFR | Epidermal growth factor receptor | inhibitor | targets |
| P04626 | ERBB2 | Receptor tyrosine-protein kinase erbB-2 | inhibitor | targets |
| P35968 | KDR | Vascular endothelial growth factor receptor 2 | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |