Molecule Details
| InChIKey | WBXPDJSOTKVWSJ-ZDUSSCGKSA-N |
|---|---|
| Compound Name | Pemetrexed |
| Canonical SMILES | Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 10 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.02 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00642 |
|---|---|
| Drug Name | Pemetrexed |
| CAS Number | 137281-23-3 |
| Groups | approved investigational |
| ATC Codes | L01BA04 |
| Description | Pemetrexed is a chemotherapy drug that is manufactured and marketed by Eli Lilly and Company under the brand name Alimta. It is indicated for use in combination with cisplatin for the treatment of patients with malignant pleural mesothelioma whose disease is either unresectable or who are otherwise ... |
Categories: Amino Acids Amino Acids, Acidic Amino Acids, Dicarboxylic Amino Acids, Peptides, and Proteins Antimetabolites Antineoplastic Agents Antineoplastic and Immunomodulating Agents Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 Substrates Drugs that are Mainly Renally Excreted Drugs that are Mainly Renally Excreted with a Narrow Therapeutic Index Enzyme Inhibitors Folic Acid Analogues Folic Acid Antagonists Glutamates Heterocyclic Compounds, Fused-Ring Immunosuppressive Agents Myelosuppressive Agents Narrow Therapeutic Index Drugs Nucleic Acid Synthesis Inhibitors OAT3/SLC22A8 Substrates OAT3/SLC22A8 Substrates with a Narrow Therapeutic Index
Cross-references: BindingDB: 50027656 ChEBI: 63616 CHEMBL225072 ChemSpider: 393879 Drugs Product Database (DPD): 13326 D07472 PDB: LYA PharmGKB: PA10810 PubChem:446556 PubChem:46505640 RxCUI: 68446 Therapeutic Targets Database: DCL000320 Wikipedia: Pemetrexed ZINC: ZINC000001540998
Target Activities (10)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 8.2 | pIC50 | TTD_MultiTarget |
| P15328 | FOLR1 | Homo sapiens | Human | PF03024 | 7.4 | IC50 | ChEMBL;BindingDB |
| P22102 | GART | Homo sapiens | Human | PF00586 PF02769 PF00551 PF01071 PF02843 PF02844 | 7.4 | IC50 | ChEMBL;BindingDB |
| P04818 | TYMS | Homo sapiens | Human | PF00303 | 7.2 | Ki | ChEMBL;BindingDB |
| Q96NT5 | SLC46A1 | Homo sapiens | Human | PF07690 | 7.1 | IC50 | ChEMBL;BindingDB |
| P14207 | FOLR2 | Homo sapiens | Human | PF03024 | 6.9 | IC50 | ChEMBL;BindingDB |
| P41440 | SLC19A1 | Homo sapiens | Human | PF01770 | 6.9 | IC50 | ChEMBL;BindingDB |
| P31939 | ATIC | Homo sapiens | Human | PF01808 PF02142 | 6.6 | IC50 | ChEMBL |
| Q07422 | Toxoplasma gondii | Pathogen | PF00186 PF00303 | 6.4 | IC50 | ChEMBL;BindingDB | |
| P00469 | thyA | Lacticaseibacillus casei | Pathogen | PF00303 | 6.3 | Ki | ChEMBL |
DrugBank Target Actions (15)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P27707 | DCK | Deoxycytidine kinase | inducer | enzymes |
| Q99808 | SLC29A1 | Equilibrative nucleoside transporter 1 | inducer | enzymes |
| P00374 | DHFR | Dihydrofolate reductase | inhibitor | targets |
| P04818 | TYMS | Thymidylate synthase | inhibitor | targets |
| P12461 | P12461 | Thymidylate synthase | inhibitor | targets |
| P22102 | GART | Trifunctional purine biosynthetic protein adenosine-3 | inhibitor | targets |
| P31939 | ATIC | Bifunctional purine biosynthesis protein ATIC | inhibitor | targets |
| O15440 | O15440 | ATP-binding cassette sub-family C member 5 | binder | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | binder | transporters |
| P41440 | SLC19A1 | Reduced folate transporter | substrate | transporters |
| Q4U2R8 | SLC22A6 | Solute carrier family 22 member 6 | substrate | transporters |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | substrate | transporters |
| Q96NT5 | SLC46A1 | Proton-coupled folate transporter | substrate | transporters |
| Q9NSA0 | SLC22A11 | Solute carrier family 22 member 11 | substrate | transporters |