DOI
| SMILES | COc1cc(I)c(cc1CC(N)C)OC |
| InChIKey | BGMZUEKZENQUJY-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 4 |
| Molecular weight (Da) | 321.0 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | No |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.5 | 5.65 | 5.8 | Guide to Pharmacology |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.4 | 8.3 | 9.2 | Guide to Pharmacology |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.6 | 7.65 | 7.7 | Guide to Pharmacology |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.2 | 7.9 | 8.6 | Guide to Pharmacology |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 7.1 | 7.1 | 7.1 | Guide to Pharmacology |
| 5-HT2B | 5HT2B | Rat | 5-Hydroxytryptamine | A | pKi | 7.6 | 7.6 | 7.6 | Guide to Pharmacology |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 7.52 | 7.52 | 7.52 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.37 | 8.41 | 8.8 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.74 | 8.74 | 8.74 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 4.86 | 7.9 | 9.34 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKd | 5.3 | 5.3 | 5.3 | ChEMBL |
| 5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 7.52 | 7.73 | 7.93 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.63 | 5.63 | 5.63 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.9 | 5.9 | 5.9 | PDSP Ki database |
| 5-HT1D | F1MMU1 | Bovine | 5-Hydroxytryptamine | A | pKi | 5.91 | 5.91 | 5.91 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.28 | 8.6 | 9.19 | PDSP Ki database |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 7.06 | 8.52 | 10.0 | PDSP Ki database |
| 5-HT2B | F6QI78 | Bovine | 5-Hydroxytryptamine | A | pKi | 7.0 | 7.13 | 7.26 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.27 | 7.84 | 8.85 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.73 | 8.24 | 8.63 | PDSP Ki database |
| 5-HT5A | 5HT5A | Rat | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT2B | 5HT2B | Rat | 5-Hydroxytryptamine | A | pKi | 7.56 | 7.57 | 7.58 | PDSP Ki database |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.53 | 5.53 | 5.53 | PDSP Ki database |
| 5-HT6 | 5HT6R | Mouse | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 5.6 | 5.68 | 5.76 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 7.22 | 7.78 | 8.52 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.42 | 5.42 | 5.42 | PDSP Ki database |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 5.8 | 5.8 | 5.8 | Guide to Pharmacology |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pEC50 | 6.75 | 6.75 | 6.75 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 8.4 | 8.51 | 8.6 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pEC50 | 7.34 | 7.34 | 7.34 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pEC50 | 8.2 | 8.2 | 8.2 | ChEMBL |