Molecule Details
| InChIKey | IVTVGDXNLFLDRM-HNNXBMFYSA-N |
|---|---|
| Compound Name | Raltitrexed |
| Canonical SMILES | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 8 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.17 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00293 |
|---|---|
| Drug Name | Raltitrexed |
| CAS Number | 112887-68-0 |
| Groups | approved investigational |
| ATC Codes | L01BA03 |
| Description | Raltitrexed (brand name Tomudex®) is a chemotherapy drug manufactured AstraZeneca Company, is an antimetabolite used in chemotherapy. It is an inhibitor of thymidylate synthase. |
Categories: Antimetabolites Antineoplastic Agents Antineoplastic and Immunomodulating Agents Enzyme Inhibitors Folic Acid Analogues Folic Acid Antagonists Heterocyclic Compounds, Fused-Ring Immunosuppressive Agents Myelosuppressive Agents Narrow Therapeutic Index Drugs Noxae Sulfur Compounds Thymidylate Synthase, antagonists & inhibitors Toxic Actions
Cross-references: BindingDB: 50027655 ChEBI: 5847 CHEMBL225071 ChemSpider: 94568 Drugs Product Database (DPD): 11098 C11372 D01064 PDB: D16 PharmGKB: PA131625240 PubChem:104758 PubChem:46504880 RxCUI: 196239 Therapeutic Targets Database: DAP000759 Wikipedia: Raltitrexed ZINC: ZINC000003832372
Target Activities (8)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P41440 | SLC19A1 | Homo sapiens | Human | PF01770 | 8.2 | IC50 | ChEMBL;BindingDB |
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 8.1 | IC50 | ChEMBL |
| P15328 | FOLR1 | Homo sapiens | Human | PF03024 | 7.8 | IC50 | ChEMBL;BindingDB |
| Q96NT5 | SLC46A1 | Homo sapiens | Human | PF07690 | 7.0 | IC50 | ChEMBL;BindingDB |
| Q96KQ7 | EHMT2 | Homo sapiens | Human | PF00023 PF12796 PF21533 PF05033 PF00856 | 6.9 | IC50 | ChEMBL |
| P14207 | FOLR2 | Homo sapiens | Human | PF03024 | 6.9 | IC50 | ChEMBL;BindingDB |
| P04818 | TYMS | Homo sapiens | Human | PF00303 | 6.4 | IC50 | ChEMBL;BindingDB |
| Q07422 | Toxoplasma gondii | Pathogen | PF00186 PF00303 | 6.0 | IC50 | ChEMBL;BindingDB |