CHEMBL4285281
SMILES | COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@@H]3NCC2 |
InChIKey | KFMXRGXNQZECTP-IAGOWNOFSA-N |
Chemical properties
Hydrogen bond acceptors | 4 |
Hydrogen bond donors | 2 |
Rotatable bonds | 2 |
Molecular weight (Da) | 297.1 |
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 |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.92 | 5.92 | 5.92 | ChEMBL |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.24 | 6.24 | 6.24 | ChEMBL |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 6.92 | 6.92 | 6.92 | ChEMBL |
β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 6.51 | 6.51 | 6.51 | ChEMBL |
β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 7.72 | 7.72 | 7.72 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.94 | 5.94 | 5.94 | ChEMBL |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.06 | 6.06 | 6.06 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 6.61 | 6.61 | 6.61 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 7.89 | 7.89 | 7.89 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 7.15 | 7.15 | 7.15 | ChEMBL |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 6.07 | 6.07 | 6.07 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
β3 | ADRB3 | Human | Adrenoceptors | A | pIC50 | 6.62 | 6.62 | 6.62 | ChEMBL |
β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 7.77 | 8.27 | 8.77 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pIC50 | 8.16 | 8.5 | 8.85 | ChEMBL |