Molecule Details
| InChIKey | NKHUILHBYOOZDF-NCOIWELASA-N |
|---|---|
| Compound Name | Mrk-003 |
| Canonical SMILES | O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/CN3CCC(C(F)(F)F)CC3)cc2C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 9.46 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB17015 |
|---|---|
| Drug Name | MRK-003 |
| CAS Number | 623165-93-5 |
| Groups | experimental |
| ATC Codes | nan |
| Description | MRK-003 is a potent and selective γ-secretase inhibitor developed by Merck. It is the preclinical analog of [MK-0752], a drug in clinical development.[A252682] |
Categories: Amyloid Precursor Protein Secretases, antagonists & inhibitors Enzyme Inhibitors Gamma Secretase Inhibitors and Modulators Sulfur Compounds Thiazoles
Cross-references: BindingDB: 50171224 CHEMBL196215 ChemSpider: 13095630 ZINC: ZINC000028526589
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P49768 | PSEN1 | Homo sapiens | Human | PF01080 | 9.5 | IC50 | ChEMBL;BindingDB |
| P49810 | PSEN2 | Homo sapiens | Human | PF01080 | 9.5 | IC50 | ChEMBL |
| Q8WW43 | APH1B | Homo sapiens | Human | PF06105 | 9.5 | IC50 | ChEMBL |
| Q92542 | NCSTN | Homo sapiens | Human | PF18266 PF05450 | 9.5 | IC50 | ChEMBL |
| Q96BI3 | APH1A | Homo sapiens | Human | PF06105 | 9.5 | IC50 | ChEMBL |
| Q9NZ42 | PSENEN | Homo sapiens | Human | PF10251 | 9.5 | IC50 | ChEMBL |