Molecule Details
| InChIKey | JBBKREGWJICILL-NNBQYGFHSA-N |
|---|---|
| Compound Name | methyl 2-[[2-hydroxy-3-[[2-[[(S)-(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-methylamino]acetate |
| Canonical SMILES | COC(=O)CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)C3CCCS3)c(=O)c2=O)c1O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.48 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P51679 | CCR4 | Homo sapiens | Human | PF00001 | 8.1 | IC50 | ChEMBL;BindingDB |
| P51684 | CCR6 | Homo sapiens | Human | PF00001 | 8.0 | IC50 | ChEMBL;BindingDB |
| P25025 | CXCR2 | Homo sapiens | Human | PF00001 | 7.7 | IC50 | ChEMBL;BindingDB |
| P25024 | CXCR1 | Homo sapiens | Human | PF00001 | 7.4 | IC50 | ChEMBL;BindingDB |
| P49682 | CXCR3 | Homo sapiens | Human | PF00001 | 6.3 | IC50 | ChEMBL;BindingDB |