Molecule Details
| InChIKey | YUMYYTORLYHUFW-ZUDLOMHPSA-N |
|---|---|
| Compound Name | Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide |
| Canonical SMILES | CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.56 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB03837 |
|---|---|
| Drug Name | Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50271690 CHEMBL222649 ChemSpider: 23281169 PDB: C1P PubChem:23648296 PubChem:46506153 ZINC: ZINC000012503958
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P25774 | CTSS | Homo sapiens | Human | PF08246 PF00112 | 8.9 | IC50 | ChEMBL |
| P07858 | CTSB | Homo sapiens | Human | PF00112 PF08127 | 8.5 | IC50 | ChEMBL |
| P07711 | CTSL | Homo sapiens | Human | PF08246 PF00112 | 8.4 | IC50 | ChEMBL;BindingDB |
| P43235 | CTSK | Homo sapiens | Human | PF08246 PF00112 | 8.3 | IC50 | ChEMBL |
| Q6DMN0 | CPL | Toxoplasma gondii | Pathogen | PF08246 PF00112 | 8.7 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P25774 | CTSS | Cathepsin S | binder | targets |