Molecule Details
| InChIKey | NJXZWIIMWNEOGJ-WEWKHQNJSA-N |
|---|---|
| Compound Name | Nelivaptan |
| Canonical SMILES | COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.56 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12643 |
|---|---|
| Drug Name | Nelivaptan |
| CAS Number | 439687-69-1 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Nelivaptan has been used in trials studying the treatment of Anxiety Disorders, Depressive Disorder, and Major Depressive Disorder. |
Categories: Heterocyclic Compounds, Fused-Ring
Cross-references: BindingDB: 50299343 CHEMBL582857 ChemSpider: 8071134 PubChem:9895468 PubChem:347828851 Wikipedia: Nelivaptan ZINC: ZINC000042833251
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P47901 | AVPR1B | Homo sapiens | Human | PF00001 | 8.8 | Ki | ChEMBL;BindingDB |
| P30559 | OXTR | Homo sapiens | Human | PF00001 | 7.7 | Ki | ChEMBL;BindingDB |
| P37288 | AVPR1A | Homo sapiens | Human | PF00001 PF08983 | 7.2 | Ki | ChEMBL;BindingDB |
| P30518 | AVPR2 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL;BindingDB |