Molecule Details
| InChIKey | DSLPMJSGSBLWRE-UHFFFAOYSA-N |
|---|---|
| Compound Name | Irosustat |
| Canonical SMILES | NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 13 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.03 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB02292 |
|---|---|
| Drug Name | Irosustat |
| CAS Number | 288628-05-7 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Irosustat has been investigated for the treatment of Metastatic Breast Cancer and Locally Advanced Breast Cancer. |
Categories: Acids Acids, Noncarboxylic Steryl-Sulfatase, antagonists & inhibitors Sulfur Acids Sulfur Compounds
Cross-references: BindingDB: 13058 CHEMBL286738 ChemSpider: 4449897 PDB: 667 PubChem:5287541 PubChem:46507132 Wikipedia: Irosustat ZINC: ZINC000001549366
Target Activities (13)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P08842 | STS | Homo sapiens | Human | PF00884 PF14707 | 8.1 | IC50 | ChEMBL;BindingDB |
| O43570 | CA12 | Homo sapiens | Human | PF00194 | 7.9 | Ki | ChEMBL;BindingDB |
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 7.8 | pIC50 | TTD_MultiTarget |
| P00918 | CA2 | Homo sapiens | Human | PF00194 | 7.7 | IC50 | ChEMBL;BindingDB |
| P43166 | CA7 | Homo sapiens | Human | PF00194 | 7.6 | Ki | ChEMBL;BindingDB |
| P22748 | CA4 | Homo sapiens | Human | PF00194 | 7.6 | Ki | ChEMBL;BindingDB |
| Q16790 | CA9 | Homo sapiens | Human | PF00194 | 7.5 | Ki | ChEMBL;BindingDB |
| P11511 | CYP19A1 | Homo sapiens | Human | PF00067 | 6.5 | IC50 | ChEMBL;BindingDB |
| P23280 | CA6 | Homo sapiens | Human | PF00194 | 6.2 | Ki | ChEMBL;BindingDB |
| Q9Y2D0 | CA5B | Homo sapiens | Human | PF00194 | 6.1 | Ki | ChEMBL;BindingDB |
| P35218 | CA5A | Homo sapiens | Human | PF00194 | 6.1 | Ki | ChEMBL;BindingDB |
| Q9ULX7 | CA14 | Homo sapiens | Human | PF00194 | 6.1 | Ki | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.1 | IC50 | ChEMBL |