Molecule Details
| InChIKey | PSBBWFNMHDUTRH-DLBZAZTESA-N |
|---|---|
| Compound Name | Umibecestat |
| Canonical SMILES | C[C@@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.16 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB19898 |
|---|---|
| Drug Name | Umibecestat |
| CAS Number | 1387560-01-1 |
| Groups | experimental |
| ATC Codes | nan |
| Description | Umibecestat is a small molecule drug. The usage of the INN stem '-becestat' in the name indicates that Umibecestat is a beta secretase inhibitor. Umibecestat has a monoisotopic molecular weight of 513.08 Da. |
Categories: Enzyme Inhibitors
Cross-references: BindingDB: 116257 CHEMBL3670375 PDB: BUH ZINC: ZINC000167724189
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O75874 | IDH1 | Homo sapiens | Human | PF00180 | 8.5 | IC50 | BindingDB |
| P05067 | APP | Homo sapiens | Human | PF10515 PF12924 PF12925 PF02177 PF03494 PF00014 | 8.5 | IC50 | ChEMBL;BindingDB |
| P56817 | BACE1 | Homo sapiens | Human | PF00026 | 8.1 | IC50 | ChEMBL;BindingDB |
| Q9Y5Z0 | BACE2 | Homo sapiens | Human | PF00026 | 7.5 | IC50 | ChEMBL;BindingDB |