CHEMBL4562303
SMILES | CC(C)CCO[C@H]1[C@H]2CCN(CCc3ccc4ccccc4c3)CC[C@H]3O[C@H](Cn4cc(nn4)COC[C@@H](O2)[C@@H]2OC(C)(C)O[C@H]12)[C@@H]1OC(C)(C)O[C@@H]1[C@H]3OCCC(C)C |
InChIKey | KBUZNRXQGIRPQQ-QRCVUCAASA-N |
Chemical properties
Hydrogen bond acceptors | 13 |
Hydrogen bond donors | 0 |
Rotatable bonds | 11 |
Molecular weight (Da) | 834.5 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
NK2 | NK2R | Human | Tachykinin | A | pKi | 5.8 | 5.8 | 5.8 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.09 | 5.09 | 5.09 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.33 | 5.33 | 5.33 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 6.38 | 6.38 | 6.38 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
NK2 | NK2R | Human | Tachykinin | A | pIC50 | 5.52 | 5.52 | 5.52 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 4.82 | 4.82 | 4.82 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 5.06 | 5.06 | 5.06 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pIC50 | 6.17 | 6.17 | 6.17 | ChEMBL |