DOXEPIN
| SMILES | CN(C)CCC=C1c2ccccc2COc2ccccc21 |
| InChIKey | ODQWQRRAPPTVAG-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 2 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 3 |
| Molecular weight (Da) | 279.2 |
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 |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 7.48 | 7.48 | 7.48 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 7.5 | 7.5 | 7.5 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 7.37 | 7.37 | 7.37 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.82 | 6.82 | 6.82 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pKi | 5.74 | 5.74 | 5.74 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 7.24 | 7.24 | 7.24 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 7.72 | 7.72 | 7.72 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.3 | 6.3 | 6.3 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.23 | 8.23 | 8.23 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pKi | 9.6 | 9.84 | 10.18 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.82 | 7.82 | 7.82 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.25 | 7.25 | 7.25 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 7.04 | 7.04 | 7.04 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 6.46 | 6.46 | 6.46 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 6.06 | 6.06 | 6.06 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 7.75 | 7.75 | 7.75 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.83 | 6.91 | 6.98 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.62 | 7.62 | 7.62 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.96 | 7.96 | 7.96 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 6.33 | 6.33 | 6.33 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 7.22 | 7.22 | 7.22 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 7.15 | 7.15 | 7.15 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 6.97 | 8.98 | 11.0 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 5.99 | 5.99 | 5.99 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pIC50 | 5.73 | 5.73 | 5.73 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 6.93 | 6.93 | 6.93 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.58 | 7.58 | 7.58 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 5.88 | 5.88 | 5.88 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.38 | 7.38 | 7.38 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pIC50 | 9.24 | 9.24 | 9.24 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.16 | 7.16 | 7.16 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 7.05 | 7.05 | 7.05 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.59 | 6.59 | 6.59 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 6.16 | 6.16 | 6.16 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 5.82 | 5.82 | 5.82 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.11 | 7.11 | 7.11 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 6.5 | 6.5 | 6.5 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 7.34 | 7.34 | 7.34 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 7.42 | 7.42 | 7.42 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 5.86 | 5.86 | 5.86 | ChEMBL |