Molecule Details
| InChIKey | LLAPFSUYQVWFDD-NSHDSACASA-N |
|---|---|
| Compound Name | (2S)-2-{[4-({2,4-diamino-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl}sulfanyl)phenyl]formamido}pentanedioic acid |
| Canonical SMILES | Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.88 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 6.7 | pIC50 | TTD_MultiTarget |
| P04818 | TYMS | Homo sapiens | Human | PF00303 | 6.3 | IC50 | ChEMBL;BindingDB |
| P0ABQ4 | folA | Escherichia coli (strain K12) | Pathogen | PF00186 | 7.8 | IC50 | ChEMBL;BindingDB |
| Q07422 | Toxoplasma gondii | Pathogen | PF00186 PF00303 | 6.8 | IC50 | ChEMBL;BindingDB |