dihydroergotamine
| SMILES | CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O |
| InChIKey | LUZRJRNZXALNLM-JGRZULCMSA-N |
Chemical properties
| Hydrogen bond acceptors | 6 |
| Hydrogen bond donors | 3 |
| Rotatable bonds | 4 |
| Molecular weight (Da) | 583.3 |
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-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 8.0 | 8.6 | 9.2 | Guide to Pharmacology |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 9.2 | 9.55 | 9.9 | Guide to Pharmacology |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.6 | 5.6 | 5.6 | Guide to Pharmacology |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 8.0 | 8.0 | 8.0 | Guide to Pharmacology |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 7.9 | 8.1 | 8.3 | Guide to Pharmacology |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 6.8 | 6.8 | 6.8 | Guide to Pharmacology |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 9.42 | 9.42 | 9.42 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.35 | 8.35 | 8.35 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 8.69 | 8.69 | 8.69 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 7.85 | 7.85 | 7.85 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.75 | 8.75 | 8.75 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.82 | 8.82 | 8.82 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 9.42 | 9.42 | 9.42 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 9.41 | 9.41 | 9.41 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 5.92 | 5.92 | 5.92 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.83 | 8.83 | 8.83 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.36 | 8.36 | 8.36 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.33 | 7.33 | 7.33 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.74 | 8.74 | 8.74 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.64 | 8.64 | 8.64 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.53 | 8.53 | 8.53 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 8.0 | 8.0 | 8.0 | Drug Central |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
| 5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 6.6 | 6.85 | 7.1 | Guide to Pharmacology |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 9.07 | 9.07 | 9.07 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 8.09 | 8.09 | 8.09 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.3 | 8.3 | 8.3 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 7.54 | 7.54 | 7.54 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 8.41 | 8.41 | 8.41 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 8.0 | 8.0 | 8.0 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 9.18 | 9.18 | 9.18 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 8.99 | 8.99 | 8.99 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.62 | 5.62 | 5.62 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 8.49 | 8.49 | 8.49 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 8.17 | 8.17 | 8.17 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 7.05 | 7.05 | 7.05 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 8.27 | 8.27 | 8.27 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 8.1 | 8.1 | 8.1 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 8.05 | 8.05 | 8.05 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.04 | 8.04 | 8.04 | Drug Central |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.08 | 8.08 | 8.08 | Drug Central |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 5.0 | 5.0 | 5.0 | ChEMBL |
| CCK2 | GASR | Mouse | Cholecystokinin | A | pIC50 | 8.33 | 8.33 | 8.33 | Drug Central |
| CCK2 | GASR | Mouse | Cholecystokinin | A | pIC50 | 4.64 | 4.64 | 4.64 | ChEMBL |