Molecule Details
| InChIKey | DSIACOJIIGFHHZ-NSHDSACASA-N |
|---|---|
| Compound Name | (2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}sulfanyl)phenyl]formamido}pentanedioic acid |
| Canonical SMILES | Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(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 | 7.04 |
| 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 | 7.4 | pIC50 | TTD_MultiTarget |
| P04818 | TYMS | Homo sapiens | Human | PF00303 | 7.3 | IC50 | ChEMBL;BindingDB |
| Q07422 | Toxoplasma gondii | Pathogen | PF00186 PF00303 | 6.8 | IC50 | ChEMBL;BindingDB | |
| E2QDN0 | thyA | Escherichia coli LF82 | Pathogen | PF00303 | 6.7 | IC50 | ChEMBL;BindingDB |