Molecule Details
| InChIKey | PKXWXXPNHIWQHW-RCBQFDQVSA-N |
|---|---|
| Compound Name | Semagacestat |
| Canonical SMILES | CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.42 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12463 |
|---|---|
| Drug Name | Semagacestat |
| CAS Number | 425386-60-3 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Semagacestat has been used in trials studying the treatment of Alzheimer Disease. |
Categories: Amino Acids Amino Acids, Peptides, and Proteins Amyloid Precursor Protein Secretases, antagonists & inhibitors Enzyme Inhibitors Gamma Secretase Inhibitors and Modulators
Cross-references: BindingDB: 28944 ChEBI: 131158 CHEMBL520733 ChemSpider: 8019465 PDB: ESF PubChem:9843750 PubChem:347828702 Wikipedia: Semagacestat ZINC: ZINC000003989041
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P49768 | PSEN1 | Homo sapiens | Human | PF01080 | 7.4 | IC50 | ChEMBL |
| P49810 | PSEN2 | Homo sapiens | Human | PF01080 | 7.4 | IC50 | ChEMBL |
| Q8WW43 | APH1B | Homo sapiens | Human | PF06105 | 7.4 | IC50 | ChEMBL |
| Q92542 | NCSTN | Homo sapiens | Human | PF18266 PF05450 | 7.4 | IC50 | ChEMBL |
| Q96BI3 | APH1A | Homo sapiens | Human | PF06105 | 7.4 | IC50 | ChEMBL |
| Q9NZ42 | PSENEN | Homo sapiens | Human | PF10251 | 7.4 | 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 |