mesulergine
| SMILES | CN1C[C@H](C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C)NS(=O)(=O)N(C)C |
| InChIKey | JLVHTNZNKOSCNB-YSVLISHTSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 3 |
| Molecular weight (Da) | 362.2 |
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-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 8.28 | 8.83 | 9.43 | ChEMBL |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 8.1 | 8.1 | 8.1 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.55 | 8.62 | 8.7 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.7 | 8.81 | 9.04 | ChEMBL |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 8.52 | 8.7 | 9.05 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.44 | 8.61 | 8.84 | PDSP Ki database |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.89 | 6.09 | 6.2 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 6.4 | 6.61 | 6.71 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKd | 6.8 | 6.8 | 6.8 | ChEMBL |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.33 | 5.77 | PDSP Ki database |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.82 | 7.37 | 8.08 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.7 | 7.7 | 7.7 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.0 | 7.25 | 7.5 | Guide to Pharmacology |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.5 | 8.65 | 8.8 | Guide to Pharmacology |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.37 | 8.71 | 8.95 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.7 | 9.0 | 9.3 | Guide to Pharmacology |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.42 | 5.59 | 5.76 | PDSP Ki database |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.11 | 6.11 | 6.11 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.4 | 5.55 | 5.7 | Guide to Pharmacology |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 7.5 | 7.68 | 7.74 | PDSP Ki database |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 7.5 | 7.85 | 8.2 | Guide to Pharmacology |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 5.1 | 5.64 | 5.8 | PDSP Ki database |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 5.1 | 5.45 | 5.8 | Guide to Pharmacology |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 8.42 | 8.47 | 8.68 | PDSP Ki database |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 8.6 | 8.6 | 8.6 | Guide to Pharmacology |
| 5-HT5A | 5HT5A | Rat | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT6 | 5HT6R | Mouse | 5-Hydroxytryptamine | A | pKi | 7.6 | 7.6 | 7.6 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 9.2 | 9.2 | 9.2 | Guide to Pharmacology |
| 5-HT7 | 5HT7R | Mouse | 5-Hydroxytryptamine | A | pKi | 7.6 | 7.6 | 7.6 | PDSP Ki database |
| 5-HT7 | 5HT7R | Mouse | 5-Hydroxytryptamine | A | pKi | 7.6 | 7.6 | 7.6 | Guide to Pharmacology |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 6.26 | 6.32 | 6.39 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 6.52 | 6.52 | 6.52 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 4.89 | 4.89 | 4.89 | ChEMBL |
| 5-HT1D | 5HT1D | Rat | 5-Hydroxytryptamine | A | pKi | 5.48 | 6.02 | 7.04 | PDSP Ki database |
| 5-HT7 | 5HT7R | Guinea pig | 5-Hydroxytryptamine | A | pKi | 7.18 | 7.63 | 7.9 | PDSP Ki database |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 7.68 | 7.99 | 8.2 | PDSP Ki database |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 8.1 | 8.1 | 8.1 | ChEMBL |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 7.7 | 7.95 | 8.2 | Guide to Pharmacology |
| 5-HT2A | 5HT2A | Pig | 5-Hydroxytryptamine | A | pKi | 6.96 | 6.96 | 6.96 | PDSP Ki database |
| 5-HT2B | 5HT2B | Rat | 5-Hydroxytryptamine | A | pKi | 7.4 | 7.43 | 7.44 | PDSP Ki database |
| 5-HT2B | 5HT2B | Rat | 5-Hydroxytryptamine | A | pKi | 7.4 | 7.4 | 7.4 | Guide to Pharmacology |
| 5-HT1D | F1MMU1 | Bovine | 5-Hydroxytryptamine | A | pKi | 5.19 | 5.2 | 5.2 | PDSP Ki database |
| 5-HT2B | F6QI78 | Bovine | 5-Hydroxytryptamine | A | pKi | 8.1 | 8.1 | 8.1 | PDSP Ki database |
| 5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 8.02 | 8.67 | 8.9 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pIC50 | 6.54 | 6.73 | 6.92 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 8.28 | 8.28 | 8.28 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 8.72 | 8.72 | 8.72 | ChEMBL |