Teijin-lead_cmp_5
| SMILES | O=C(N[C@@H]1CCN(C1)Cc1ccc(cc1C)C)CNC(=O)c1cccc(c1)C(F)(F)F |
| InChIKey | MRRGKBBDXLJMCV-HXUWFJFHSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 6 |
| Molecular weight (Da) | 433.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | No |
Database connections
| Ligand site mutations | CCR2 |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| V2 | V2R | Human | Vasopressin and oxytocin | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| OT | OXYR | Human | Vasopressin and oxytocin | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| OT | OXYR | Human | Vasopressin and oxytocin | A | pKi | 8.74 | 8.74 | 8.74 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| OT | OXYR | Human | Vasopressin and oxytocin | A | pEC50 | 8.0 | 8.0 | 8.0 | Guide to Pharmacology |
| OT | OXYR | Mouse | Vasopressin and oxytocin | A | pEC50 | 7.21 | 7.21 | 7.21 | Guide to Pharmacology |
| V1A | V1AR | Human | Vasopressin and oxytocin | A | pEC50 | 8.13 | 8.13 | 8.13 | Drug Central |
| V1A | V1AR | Human | Vasopressin and oxytocin | A | pEC50 | 7.39 | 8.02 | 8.64 | ChEMBL |
| V1B | V1BR | Human | Vasopressin and oxytocin | A | pEC50 | 4.57 | 6.45 | 8.32 | ChEMBL |
| V2 | V2R | Human | Vasopressin and oxytocin | A | pEC50 | 5.17 | 5.97 | 6.77 | ChEMBL |
| OT | OXYR | Human | Vasopressin and oxytocin | A | pEC50 | 7.39 | 8.81 | 11.0 | ChEMBL |
| OT | OXYR | Mouse | Vasopressin and oxytocin | A | pEC50 | 7.21 | 7.21 | 7.21 | ChEMBL |