BENZETHONIUM
| SMILES | CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 |
| InChIKey | SIYLLGKDQZGJHK-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 2 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 11 |
| Molecular weight (Da) | 412.3 |
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 |
| kisspeptin | KISSR | Human | Kisspeptin | A | pKi | 5.44 | 5.44 | 5.44 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 6.19 | 6.19 | 6.19 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.53 | 6.53 | 6.53 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 7.02 | 7.02 | 7.02 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.54 | 6.54 | 6.54 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 7.44 | 7.44 | 7.44 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.09 | 7.09 | 7.09 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.93 | 5.93 | 5.93 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.69 | 6.69 | 6.69 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.27 | 6.27 | 6.27 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 7.0 | 7.0 | 7.0 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.43 | 7.43 | 7.43 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| kisspeptin | KISSR | Human | Kisspeptin | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| NK2 | NK2R | Human | Tachykinin | A | pIC50 | 5.72 | 5.72 | 5.72 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 6.19 | 6.19 | 6.19 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.87 | 6.87 | 6.87 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 5.71 | 5.71 | 5.71 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.59 | 6.59 | 6.59 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.42 | 6.42 | 6.42 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 5.51 | 5.51 | 5.51 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.24 | 6.24 | 6.24 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 5.99 | 5.99 | 5.99 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.38 | 6.38 | 6.38 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 6.89 | 6.89 | 6.89 | ChEMBL |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 4.4 | 4.67 | 4.8 | ChEMBL |