xanomeline
| SMILES | CCCCCCOc1nsnc1C1=CCCN(C1)C |
| InChIKey | JOLJIIDDOBNFHW-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 5 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 7 |
| Molecular weight (Da) | 281.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 7.2 | 7.2 | 7.2 | Guide to Pharmacology |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 7.3 | 7.3 | 7.3 | Guide to Pharmacology |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.6 | 5.6 | 5.6 | Guide to Pharmacology |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 6.5 | 6.5 | 6.5 | Guide to Pharmacology |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.9 | 6.9 | 6.9 | Guide to Pharmacology |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.7 | 7.7 | 7.7 | Guide to Pharmacology |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.4 | 7.4 | 7.4 | Guide to Pharmacology |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 6.9 | 6.9 | 6.9 | Guide to Pharmacology |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.7 | 7.3 | 7.9 | Guide to Pharmacology |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.9 | 7.15 | 7.4 | Guide to Pharmacology |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.2 | 7.3 | 7.4 | Guide to Pharmacology |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 7.4 | 7.55 | 7.7 | Guide to Pharmacology |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 6.7 | 7.05 | 7.4 | Guide to Pharmacology |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.8 | 6.91 | 8.03 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 7.14 | 7.47 | 7.95 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.1 | 7.55 | 8.11 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.35 | 6.8 | 8.09 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.4 | 7.1 | 8.1 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 7.2 | 7.2 | 7.2 | PDSP Ki database |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 7.3 | 7.3 | 7.3 | PDSP Ki database |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 8.2 | 8.2 | 8.2 | PDSP Ki database |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.6 | 5.6 | 5.6 | PDSP Ki database |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 6.5 | 6.5 | 6.5 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.9 | 6.9 | 6.9 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.7 | 7.7 | 7.7 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.4 | 7.4 | 7.4 | PDSP Ki database |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.9 | 5.9 | 5.9 | PDSP Ki database |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 6.9 | 6.9 | 6.9 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 7.1 | 7.1 | 7.1 | PDSP Ki database |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.9 | 6.9 | 6.9 | PDSP Ki database |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.4 | 7.4 | 7.4 | PDSP Ki database |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 7.7 | 7.7 | 7.7 | PDSP Ki database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 4.85 | 6.12 | 7.4 | PDSP Ki database |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 5.8 | 5.8 | 5.8 | PDSP Ki database |
| D3 | DRD3 | Human | Dopamine | A | pKi | 6.4 | 6.4 | 6.4 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 8.2 | 8.2 | 8.2 | Guide to Pharmacology |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.9 | 5.9 | 5.9 | Guide to Pharmacology |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| M3 | ACM3 | Mouse | Acetylcholine (muscarinic) | A | pEC50 | 4.96 | 4.96 | 4.96 | ChEMBL |
| M1 | ACM1 | Mouse | Acetylcholine (muscarinic) | A | pEC50 | 5.24 | 5.24 | 5.24 | ChEMBL |
| M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pIC50 | 7.8 | 7.8 | 7.8 | ChEMBL |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pIC50 | 8.0 | 8.24 | 8.7 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pEC50 | 4.9 | 6.05 | 6.85 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.6 | 7.6 | 7.6 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pEC50 | 5.2 | 7.22 | 8.22 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pEC50 | 4.6 | 5.76 | 6.92 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.5 | 7.2 | 7.9 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pEC50 | 6.4 | 6.66 | 6.92 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pEC50 | 4.79 | 6.99 | 8.8 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.31 | 6.55 | 7.74 | ChEMBL |
| M1 | ACM1 | Mouse | Acetylcholine (muscarinic) | A | pEC50 | 8.28 | 8.28 | 8.28 | Drug Central |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pIC50 | 8.06 | 8.06 | 8.06 | Drug Central |
| M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pIC50 | 8.11 | 8.11 | 8.11 | Drug Central |