Molecule Details
| InChIKey | YKGYIDJEEQRWQH-UHFFFAOYSA-N |
|---|---|
| Compound Name | Gabexate |
| Canonical SMILES | CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.36 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12831 |
|---|---|
| Drug Name | Gabexate |
| CAS Number | 39492-01-8 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Gabexate is a synthetic serine protease inhibitor which has been used as an anticoagulant. It also known to decrease production of inflammatory cytokines. Gabexate has been investigated for use in cancer, ischemia-reperfusion injury, and pancreatitis.[A19218,A19219,A19220] |
Categories: Amidines Anticoagulants Enzyme Inhibitors Guanidines Hematologic Agents Protease Inhibitors Serine Protease Inhibitors
Cross-references: BindingDB: 50104435 ChEBI: 93036 CHEMBL87563 ChemSpider: 3329 PubChem:3447 PubChem:347828997 Wikipedia: Gabexate ZINC: ZINC000002002226
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O15393 | TMPRSS2 | Homo sapiens | Human | PF15494 PF00089 | 6.9 | IC50 | ChEMBL |
| P05981 | HPN | Homo sapiens | Human | PF09272 PF00089 | 6.4 | IC50 | ChEMBL;BindingDB |
| P00749 | PLAU | Homo sapiens | Human | PF00051 PF00089 | 6.4 | IC50 | ChEMBL;BindingDB |
| Q96FL8 | SLC47A1 | Homo sapiens | Human | PF01554 | 6.3 | IC50 | ChEMBL;BindingDB |
| P00734 | F2 | Homo sapiens | Human | PF00594 PF00051 PF09396 PF00089 | 6.2 | IC50 | ChEMBL;BindingDB |
| O15244 | SLC22A2 | Homo sapiens | Human | PF00083 | 6.0 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (6)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P00736 | C1R | Complement C1r subcomponent | inhibitor | enzymes |
| P07477 | PRSS1 | Serine protease 1 | inhibitor | enzymes |
| P09871 | C1S | Complement C1s subcomponent | inhibitor | enzymes |
| P00734 | F2 | Prothrombin | inhibitor | targets |
| P00747 | PLG | Plasminogen | inhibitor | targets |
| P03952 | KLKB1 | Plasma kallikrein | inhibitor | targets |