Molecule Details
| InChIKey | LTKHPMDRMUCUEB-IBGZPJMESA-N |
|---|---|
| Compound Name | 10-Propargyl-5,8-dideazafolic acid |
| Canonical SMILES | C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.45 |
| Source | BindingDB;ChEMBL;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB03541 |
|---|---|
| Drug Name | 10-Propargyl-5,8-Dideazafolic Acid |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 18771 ChEBI: 3258 CHEMBL389051 ChemSpider: 391617 C11737 PDB: CB3 PubChem:443388 PubChem:46508002 ZINC: ZINC000008655373
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 8.2 | pIC50 | TTD_MultiTarget |
| P04818 | TYMS | Homo sapiens | Human | PF00303 | 7.2 | IC50 | ChEMBL;BindingDB |
| P00469 | thyA | Lacticaseibacillus casei | Pathogen | PF00303 | 7.3 | IC50 | ChEMBL;BindingDB |
| P07382 | Leishmania major | Pathogen | PF00186 PF00303 | 7.1 | Ki | BindingDB |
DrugBank Target Actions (7)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P00469 | thyA | Thymidylate synthase | binder | targets |
| P04818 | TYMS | Thymidylate synthase | binder | targets |
| P0A884 | thyA | Thymidylate synthase | binder | targets |
| P0CG22 | P0CG22 | Putative dehydrogenase/reductase SDR family member 4-like 1 | binder | targets |
| P13100 | THYA | Thymidylate synthase | binder | targets |
| P12461 | P12461 | Thymidylate synthase | inhibitor | targets |
| P16083 | NQO2 | Ribosyldihydronicotinamide dehydrogenase [quinone] | inhibitor | targets |