Molecule Details
| InChIKey | MAVDNGWEBZTACC-HNNXBMFYSA-N |
|---|---|
| Compound Name | Apratastat |
| Canonical SMILES | CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 9 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.48 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB13020 |
|---|---|
| Drug Name | Apratastat |
| CAS Number | 287405-51-0 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Tmi 005 is under investigation in clinical trial NCT00095342 (Study Evaluating TMI-005 in Active Rheumatoid Arthritis). |
Categories: Oxazines
Cross-references: BindingDB: 50181008 CHEMBL206815 ChemSpider: 9627567 PubChem:11452716 PubChem:347829154 ZINC: ZINC000028571311
Target Activities (9)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P45452 | MMP13 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.1 | IC50 | ChEMBL;BindingDB |
| Q9ULZ9 | MMP17 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.1 | pIC50 | TTD_MultiTarget |
| P08254 | MMP3 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.0 | IC50 | ChEMBL;BindingDB |
| O14672 | ADAM10 | Homo sapiens | Human | PF21299 PF00200 PF13574 | 7.2 | IC50 | ChEMBL;BindingDB |
| P14780 | MMP9 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 7.1 | IC50 | ChEMBL;BindingDB |
| Q13443 | ADAM9 | Homo sapiens | Human | PF08516 PF00200 PF01562 PF01421 | 7.1 | IC50 | ChEMBL;BindingDB |
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 6.9 | IC50 | ChEMBL;BindingDB |
| P03956 | MMP1 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 6.8 | IC50 | ChEMBL;BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 8.1 | pIC50 | TTD_MultiTarget |