Molecule Details
| InChIKey | XEAOPVUAMONVLA-QGZVFWFLSA-N |
|---|---|
| Compound Name | Avagacestat |
| Canonical SMILES | NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 9.57 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11893 |
|---|---|
| Drug Name | Avagacestat |
| CAS Number | 1146699-66-2 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Avagacestat has been investigated for the basic science and treatment of Alzheimer Disease. |
Categories: Amides Amyloid Precursor Protein Secretases, antagonists & inhibitors Enzyme Inhibitors Gamma Secretase Inhibitors and Modulators Oxazoles Sulfones Sulfur Compounds
Cross-references: CHEMBL1090771 ChemSpider: 24670668 PDB: EN9 PubChem:46883536 PubChem:347828228 ZINC: ZINC000043202993
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P49768 | PSEN1 | Homo sapiens | Human | PF01080 | 9.6 | IC50 | ChEMBL;BindingDB |
| P49810 | PSEN2 | Homo sapiens | Human | PF01080 | 9.6 | IC50 | ChEMBL |
| Q8WW43 | APH1B | Homo sapiens | Human | PF06105 | 9.6 | IC50 | ChEMBL |
| Q92542 | NCSTN | Homo sapiens | Human | PF18266 PF05450 | 9.6 | IC50 | ChEMBL |
| Q96BI3 | APH1A | Homo sapiens | Human | PF06105 | 9.6 | IC50 | ChEMBL |
| Q9NZ42 | PSENEN | Homo sapiens | Human | PF10251 | 9.6 | IC50 | ChEMBL |
DrugBank Target Actions (5)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P49768 | PSEN1 | Presenilin-1 | modulator | targets |
| Q8WW43 | APH1B | Gamma-secretase subunit APH-1B | modulator | targets |
| Q92542 | NCSTN | Nicastrin | modulator | targets |
| Q96BI3 | APH1A | Gamma-secretase subunit APH-1A | modulator | targets |
| Q9NZ42 | PSENEN | Gamma-secretase subunit PEN-2 | modulator | targets |