VENLAFAXINE
| SMILES | COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 |
| InChIKey | PNVNVHUZROJLTJ-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 5 |
| Molecular weight (Da) | 277.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | No |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Guinea pig | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Human | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.33 | 5.65 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 5.0 | 5.5 | 6.0 | PDSP Ki database |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.0 | 5.5 | 6.0 | PDSP Ki database |
| D3 | DRD3 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.23 | 5.7 | PDSP Ki database |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT4 | 5HT4R | Guinea pig | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| NK2 | NK2R | Rat | Tachykinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| H2 | HRH2 | Guinea pig | Histamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| α1D | ADA1D | Rat | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| A1 | AA1R | Rat | Adenosine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| α2B | ADA2B | Mouse | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| D1 | DRD1 | Rat | Dopamine | A | pKi | 5.0 | 5.5 | 6.0 | PDSP Ki database |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| NK1 | NK1R | Rat | Tachykinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.5 | 6.0 | PDSP Ki database |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.5 | 6.0 | PDSP Ki database |
| Y1 | NPY1R | Human | Neuropeptide Y | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| δ | OPRD | Rat | Opioid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| NK3 | NK3R | Rat | Tachykinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| μ | OPRM | Rat | Opioid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| CCK2 | GASR | Mouse | Cholecystokinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Rat | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.55 | 5.55 | 5.55 | PDSP Ki database |
| κ | OPRK | Guinea pig | Opioid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 6.85 | 6.95 | 7.05 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.15 | 8.15 | 8.15 | Drug Central |