Molecule Details
| InChIKey | AAKJLRGGTJKAMG-UHFFFAOYSA-N |
|---|---|
| Compound Name | Erlotinib |
| Canonical SMILES | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 50 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.58 |
| Source | BindingDB;ChEMBL;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00530 |
|---|---|
| Drug Name | Erlotinib |
| CAS Number | 183321-74-6 |
| Groups | approved investigational |
| ATC Codes | L01EB02 |
| Description | Erlotinib is an inhibitor of the epidermal growth factor receptor (EGFR) tyrosine kinase that is used in the treatment of non-small cell lung cancer, pancreatic cancer and several other types of cancer. It is typically marketed under the trade name Tarceva. Erlotinib binds to the epidermal growth fa... |
Categories: Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors Cytochrome P-450 CYP1A1 Substrates Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP1A2 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (strong) Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C8 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP2D6 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 CYP3A5 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Enzyme Inhibitors Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors Heterocyclic Compounds, Fused-Ring Highest Risk QTc-Prolonging Agents Kinase Inhibitor Narrow Therapeutic Index Drugs Organic Anion Transporting Polypeptide 2B1 Inhibitors P-glycoprotein inhibitors P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Protein Kinase Inhibitors QTc Prolonging Agents Quinazolines Tyrosine Kinase Inhibitors UGT1A1 Inhibitors
Cross-references: BindingDB: 5446 ChEBI: 114785 CHEMBL553 ChemSpider: 154044 Drugs Product Database (DPD): 12481 D07907 PDB: AQ4 PharmGKB: PA134687924 PubChem:176870 PubChem:46508021 RxCUI: 337525 Therapeutic Targets Database: DAP001010 Wikipedia: Erlotinib ZINC: ZINC000001546066
Target Activities (50)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O14976 | GAK | Homo sapiens | Human | PF00069 PF10409 | 8.5 | Kd | ChEMBL;BindingDB |
| P21860 | ERBB3 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 | 8.0 | IC50 | ChEMBL;BindingDB |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 8.0 | IC50 | ChEMBL;BindingDB |
| P09619 | PDGFRB | Homo sapiens | Human | PF00047 PF13927 PF25305 PF07714 | 7.9 | IC50 | BindingDB |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.8 | pIC50 | TTD_MultiTarget |
| Q56UN5 | MAP3K19 | Homo sapiens | Human | PF00069 | 7.6 | Kd | ChEMBL;BindingDB |
| Q9H2G2 | SLK | Homo sapiens | Human | PF00069 PF12474 | 7.6 | Kd | ChEMBL;BindingDB |
| P15056 | BRAF | Homo sapiens | Human | PF00130 PF07714 PF02196 | 7.2 | IC50 | ChEMBL;BindingDB |
| O94804 | STK10 | Homo sapiens | Human | PF00069 PF12474 | 7.1 | Kd | ChEMBL;BindingDB |
| Q13163 | MAP2K5 | Homo sapiens | Human | PF00564 PF00069 | 7.0 | Kd | ChEMBL;BindingDB |
| O43683 | BUB1 | Homo sapiens | Human | PF08311 PF00069 | 7.0 | Kd | ChEMBL |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.9 | IC50 | ChEMBL;BindingDB |
| Q9UNQ0 | ABCG2 | Homo sapiens | Human | PF01061 PF19055 PF00005 | 6.9 | IC50 | ChEMBL;BindingDB |
| P51451 | BLK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.7 | Kd | ChEMBL;BindingDB |
| P42684 | ABL2 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.7 | Kd | ChEMBL;BindingDB |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.6 | Kd | ChEMBL;BindingDB |
| Q15303 | ERBB4 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.6 | IC50 | ChEMBL;BindingDB |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.6 | Kd | ChEMBL;BindingDB |
| P17948 | FLT1 | Homo sapiens | Human | PF07679 PF00047 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.6 | IC50 | ChEMBL;BindingDB |
| P42685 | FRK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.5 | Ki | ChEMBL |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 6.5 | Kd | ChEMBL;BindingDB |
| P36888 | FLT3 | Homo sapiens | Human | PF00047 PF07714 | 6.4 | Kd | ChEMBL;BindingDB |
| Q13418 | ILK | Homo sapiens | Human | PF12796 PF07714 | 6.4 | Kd | ChEMBL;BindingDB |
| Q15375 | EPHA7 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 6.4 | Kd | BindingDB |
| P35916 | FLT4 | Homo sapiens | Human | PF07679 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.3 | IC50 | ChEMBL |
| P49674 | CSNK1E | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL;BindingDB |
| P07948 | LYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.3 | Kd | ChEMBL;BindingDB |
| O94956 | SLCO2B1 | Homo sapiens | Human | PF03137 | 6.3 | IC50 | ChEMBL;BindingDB |
| Q59H18 | TNNI3K | Homo sapiens | Human | PF12796 PF07714 | 6.2 | Kd | ChEMBL;BindingDB |
| Q9UQB9 | AURKC | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL;BindingDB |
| Q13470 | TNK1 | Homo sapiens | Human | PF07714 PF22931 | 6.2 | Kd | ChEMBL;BindingDB |
| Q9UF33 | EPHA6 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF07699 PF00041 PF07714 PF00536 | 6.2 | Kd | ChEMBL;BindingDB |
| O14578 | CIT | Homo sapiens | Human | PF00780 PF00169 PF00069 PF00433 | 6.2 | Kd | ChEMBL;BindingDB |
| O43353 | RIPK2 | Homo sapiens | Human | PF00619 PF07714 | 6.2 | Kd | ChEMBL;BindingDB |
| Q9BUB5 | MKNK1 | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL;BindingDB |
| P12931 | SRC | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.2 | Kd | ChEMBL;BindingDB |
| P54756 | EPHA5 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 6.2 | Kd | ChEMBL;BindingDB |
| Q08345 | DDR1 | Homo sapiens | Human | PF21114 PF00754 PF07714 | 6.1 | Kd | ChEMBL;BindingDB |
| Q96GD4 | AURKB | Homo sapiens | Human | PF00069 | 6.1 | Ki | ChEMBL |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.1 | Kd | ChEMBL;BindingDB |
| P35590 | TIE1 | Homo sapiens | Human | PF00041 PF00047 PF07714 | 6.1 | Kd | ChEMBL;BindingDB |
| P29376 | LTK | Homo sapiens | Human | PF12810 PF07714 | 6.0 | Kd | ChEMBL;BindingDB |
| Q6PHR2 | ULK3 | Homo sapiens | Human | PF04212 PF00069 | 6.0 | Kd | ChEMBL;BindingDB |
| P29322 | EPHA8 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 6.0 | Kd | ChEMBL;BindingDB |
| Q8NE63 | HIPK4 | Homo sapiens | Human | PF00069 | 6.0 | Kd | ChEMBL;BindingDB |
| Q12866 | MERTK | Homo sapiens | Human | PF00041 PF00047 PF13927 PF07714 | 6.0 | Kd | ChEMBL;BindingDB |
| Q9H1R3 | MYLK2 | Homo sapiens | Human | PF00069 | 6.0 | Kd | ChEMBL;BindingDB |
| P08581 | MET | Homo sapiens | Human | PF07714 PF01437 PF01403 PF01833 | 6.0 | Ki | ChEMBL |
| Q8TBX8 | PIP4K2C | Homo sapiens | Human | PF01504 | 6.0 | Kd | ChEMBL;BindingDB |
| Q9HBH9 | MKNK2 | Homo sapiens | Human | PF00069 | 6.0 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (19)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | Alpha-1-acid glycoprotein 1 | substrate | carriers |
| P02768 | ALB | Albumin | substrate | carriers |
| P00533 | EGFR | Epidermal growth factor receptor | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inhibitor | enzymes |
| P22309 | UGT1A1 | UDP-glucuronosyltransferase 1A1 | inhibitor | enzymes |
| P04798 | CYP1A1 | Cytochrome P450 1A1 | substrate | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| Q16678 | CYP1B1 | Cytochrome P450 1B1 | substrate | enzymes |
| O75469 | NR1I2 | Nuclear receptor subfamily 1 group I member 2 | agonist | targets |
| P00533 | EGFR | Epidermal growth factor receptor | antagonist | targets |
| O94956 | SLCO2B1 | Solute carrier organic anion transporter family member 2B1 | inhibitor | transporters |
| 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 |