Molecule Details
| InChIKey | UKCFUFHREWUXJJ-UHFFFAOYSA-N |
|---|---|
| Compound Name | Methyl 1-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)piperidine-4-carboxylate |
| Canonical SMILES | COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.8 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07765 |
|---|---|
| Drug Name | METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50398394 CHEMBL1232702 ChemSpider: 21376082 PDB: FE1 PubChem:23629645 PubChem:99444236 ZINC: ZINC000053683191
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 6.1 | Ki | ChEMBL;BindingDB |
| Q01782 | PTR1 | Leishmania major | Pathogen | PF00106 PF13561 | 7.4 | Ki | ChEMBL;BindingDB |
| Q581W1 | Tb08.26N11.790 | Trypanosoma brucei brucei (strain 927/4 GUTat10.1) | Pathogen | PF13561 | 7.3 | IC50 | ChEMBL |
| P07382 | Leishmania major | Pathogen | PF00186 PF00303 | 6.6 | IC50 | ChEMBL | |
| Q582G3 | Tb07.10C21.550 | Trypanosoma brucei brucei (strain 927/4 GUTat10.1) | Pathogen | PF00186 PF00303 | 6.6 | IC50 | ChEMBL |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P0CG22 | P0CG22 | Putative dehydrogenase/reductase SDR family member 4-like 1 | binder | targets |