Molecule Details
| InChIKey | VLQRVOAJCWFFQG-UHFFFAOYSA-N |
|---|---|
| Compound Name | 4-[3-[3-[2,4-Bis(Azanyl)-6-Ethyl-Pyrimidin-5-Yl]prop-2-Ynyl]-5-Methoxy-Phenyl]benzoic Acid |
| Canonical SMILES | CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.22 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 6.8 | Ki | ChEMBL;BindingDB |
| B0BL08 | dfrA17 | Escherichia coli | Pathogen | PF00186 | 8.3 | Ki | BindingDB |
| P0ABQ4 | folA | Escherichia coli (strain K12) | Pathogen | PF00186 | 8.3 | Ki | ChEMBL |
| C7C2U7 | dfrK | Staphylococcus aureus (strain MRSA ST398 / isolate S0385) | Pathogen | PF00186 | 6.8 | IC50 | BindingDB |
| P13955 | dfrA | Staphylococcus aureus | Pathogen | PF00186 | 6.0 | IC50 | BindingDB |