α-ergocryptine
| SMILES | CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C |
| InChIKey | YDOTUXAWKBPQJW-NSLWYYNWSA-N |
Chemical properties
| Hydrogen bond acceptors | 6 |
| Hydrogen bond donors | 3 |
| Rotatable bonds | 5 |
| Molecular weight (Da) | 575.3 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 7.3 | 7.3 | 7.3 | Guide to Pharmacology |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.1 | 8.1 | 8.1 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 8.37 | 8.37 | 8.37 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 7.62 | 7.62 | 7.62 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 7.92 | 7.92 | 7.92 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.26 | 8.26 | 8.26 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.53 | 8.53 | 8.53 | ChEMBL |
| D2 | DRD2 | Bovine | Dopamine | A | pKi | 8.89 | 8.89 | 8.89 | PDSP Ki database |
| D1 | DRD1 | Bovine | Dopamine | A | pKi | 7.16 | 7.16 | 7.16 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.01 | 8.01 | 8.01 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.85 | 7.85 | 7.85 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.11 | 7.11 | 7.11 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.12 | 8.12 | 8.12 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.73 | 5.73 | 5.73 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 6.7 | 6.7 | 6.7 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 9.19 | 9.19 | 9.19 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 9.7 | 9.7 | 9.7 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| μ | OPRM | Human | Opioid | A | pKi | 6.01 | 6.01 | 6.01 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.82 | 8.82 | 8.82 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.3 | 8.3 | 8.3 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 7.85 | 7.85 | 7.85 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 7.96 | 7.96 | 7.96 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 7.32 | 7.32 | 7.32 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 7.58 | 7.58 | 7.58 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 7.42 | 7.42 | 7.42 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 8.1 | 8.1 | 8.1 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.07 | 8.07 | 8.07 | Drug Central |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.1 | 8.1 | 8.1 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 7.33 | 7.33 | 7.33 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 7.89 | 7.89 | 7.89 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 6.83 | 6.83 | 6.83 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 7.8 | 7.8 | 7.8 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pIC50 | 5.6 | 5.6 | 5.6 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 6.39 | 6.39 | 6.39 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 8.71 | 8.71 | 8.71 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 9.23 | 9.23 | 9.23 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pIC50 | 5.62 | 5.62 | 5.62 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.58 | 8.58 | 8.58 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.09 | 8.09 | 8.09 | ChEMBL |