Molecule Details
| InChIKey | XCGJIFAKUZNNOR-QCKZDCLWSA-N |
|---|---|
| Canonical SMILES | O=C(O)CC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.78 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12852 |
|---|---|
| Drug Name | MK-0752 |
| CAS Number | 471905-41-6 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Mk 0752 is under investigation in clinical trial NCT00572182 (MK0752 in Treating Young Patients With Recurrent or Refractory CNS Cancer). |
Categories: Acids, Acyclic Amyloid Precursor Protein Secretases, antagonists & inhibitors Enzyme Inhibitors Fatty Acids Fatty Acids, Volatile Gamma Secretase Inhibitors and Modulators Lipids Sulfur Compounds
Cross-references: ChemSpider: 26323627 PDB: OL9 PubChem:9803433 PubChem:347829011 ZINC: ZINC000100015572
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P49768 | PSEN1 | Homo sapiens | Human | PF01080 | 7.8 | IC50 | ChEMBL |
| P49810 | PSEN2 | Homo sapiens | Human | PF01080 | 7.8 | IC50 | ChEMBL |
| Q8WW43 | APH1B | Homo sapiens | Human | PF06105 | 7.8 | IC50 | ChEMBL |
| Q92542 | NCSTN | Homo sapiens | Human | PF18266 PF05450 | 7.8 | IC50 | ChEMBL |
| Q96BI3 | APH1A | Homo sapiens | Human | PF06105 | 7.8 | IC50 | ChEMBL |
| Q9NZ42 | PSENEN | Homo sapiens | Human | PF10251 | 7.8 | IC50 | ChEMBL |
DrugBank Target Actions (5)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| Q96BI3 | APH1A | Gamma-secretase subunit APH-1A | inhibitor | targets |
| P49768 | PSEN1 | Presenilin-1 | modulator | targets |
| Q8WW43 | APH1B | Gamma-secretase subunit APH-1B | modulator | targets |
| Q92542 | NCSTN | Nicastrin | modulator | targets |
| Q9NZ42 | PSENEN | Gamma-secretase subunit PEN-2 | modulator | targets |