Molecule Details
| InChIKey | NNFDQABYXZBKRK-UHFFFAOYSA-N |
|---|---|
| Compound Name | 5-(3-(2,5-Dimethoxyphenyl)prop-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine |
| Canonical SMILES | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.95 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08234 |
|---|---|
| Drug Name | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 26519 CHEMBL485961 ChemSpider: 24702741 PDB: N22 PubChem:25058133 PubChem:99444705
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q6FPH0 | Candida glabrata (strain ATCC 2001 / BCRC 20586 / JCM 3761 / NBRC 0622 / NRRL Y-65 / CBS 138) | Pathogen | PF00186 | 8.1 | IC50 | BindingDB | |
| P22906 | DFR1 | Candida albicans | Pathogen | PF00186 | 7.0 | IC50 | ChEMBL;BindingDB |
| P0A017 | folA | Staphylococcus aureus | Pathogen | PF00186 | 6.7 | IC50 | ChEMBL |
| Q81R22 | dfrA | Bacillus anthracis | Pathogen | PF00186 | 6.0 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (4)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| A0A0M3KKX1 | A0A0M3KKX1 | Dihydrofolate reductase | binder | targets |
| P00374 | DHFR | Dihydrofolate reductase | binder | targets |
| P0A017 | folA | Dihydrofolate reductase | binder | targets |
| Q81R22 | dfrA | Dihydrofolate reductase | binder | targets |