Molecule Details
| InChIKey | OGSBUKJUDHAQEA-WMCAAGNKSA-N |
|---|---|
| Compound Name | Pralatrexate |
| Canonical SMILES | C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.98 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB06813 |
|---|---|
| Drug Name | Pralatrexate |
| CAS Number | 146464-95-1 |
| Groups | approved investigational |
| ATC Codes | L01BA05 |
| Description | Pralatrexate is an antifolate for the treatment of relapsed or refractory peripheral T-cell lymphoma [L37674]. Pralatrexate was developed in response due to the inferior responses of patients using the standard therapy for their B-cells counterparts.[A246693] Compared to methotrexate, pralatrexate h... |
Categories: Antimetabolites Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Substrates Drugs that are Mainly Renally Excreted Folic Acid Analogues Folic Acid Antagonists Heterocyclic Compounds, Fused-Ring Immunosuppressive Agents Narrow Therapeutic Index Drugs OATP1B3 substrates Pteridines Pterins
Cross-references: BindingDB: 50457437 ChEBI: 71223 CHEMBL1201746 ChemSpider: 130578 Drugs Product Database (DPD): 23006 D05589 PubChem:148121 PubChem:175427094 RxCUI: 662019 Wikipedia: Pralatrexate
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 10.9 | Ki | ChEMBL |
| P41440 | SLC19A1 | Homo sapiens | Human | PF01770 | 9.2 | IC50 | ChEMBL;BindingDB |
| Q96NT5 | SLC46A1 | Homo sapiens | Human | PF07690 | 7.2 | IC50 | ChEMBL;BindingDB |
| P15328 | FOLR1 | Homo sapiens | Human | PF03024 | 6.8 | IC50 | ChEMBL;BindingDB |
| P13922 | Plasmodium falciparum (isolate K1 / Thailand) | Pathogen | PF00186 PF00303 | 10.9 | Ki | ChEMBL |
DrugBank Target Actions (15)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P00374 | DHFR | Dihydrofolate reductase | inhibitor | targets |
| P04818 | TYMS | Thymidylate synthase | inhibitor | targets |
| Q9HBH1 | Peptide deformylase, mitochondrial | inhibitor | targets | |
| P00374 | DHFR | Dihydrofolate reductase | substrate | targets |
| P04818 | TYMS | Thymidylate synthase | substrate | targets |
| Q05932 | FPGS | Folylpolyglutamate synthase, mitochondrial | substrate | targets |
| O15438 | ABCC3 | ATP-binding cassette sub-family C member 3 | inhibitor | transporters |
| Q92887 | ABCC2 | ATP-binding cassette sub-family C member 2 | inhibitor | transporters |
| O15438 | ABCC3 | ATP-binding cassette sub-family C member 3 | substrate | transporters |
| P41440 | SLC19A1 | Reduced folate transporter | substrate | transporters |
| Q92887 | ABCC2 | ATP-binding cassette sub-family C member 2 | substrate | transporters |
| Q96NT5 | SLC46A1 | Proton-coupled folate transporter | substrate | transporters |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |