astemizole
| SMILES | COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2 |
| InChIKey | GXDALQBWZGODGZ-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 5 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 8 |
| Molecular weight (Da) | 458.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
| Structure pdb | 8X5Y |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.52 | 8.52 | 8.52 | Guide to Pharmacology |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 6.2 | 6.2 | 6.2 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 7.02 | 7.02 | 7.02 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 6.0 | 6.0 | 6.0 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 8.0 | 8.0 | 8.0 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.42 | 6.42 | 6.42 | ChEMBL |
| MC5 | MC5R | Human | Melanocortin | A | pKi | 5.67 | 5.67 | 5.67 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 5.76 | 5.76 | 5.76 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 6.3 | 6.3 | 6.3 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.54 | 6.54 | 6.54 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pKi | 5.78 | 5.78 | 5.78 | ChEMBL |
| MC3 | MC3R | Human | Melanocortin | A | pKi | 4.87 | 4.87 | 4.87 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.22 | 5.22 | 5.22 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.59 | 6.59 | 6.59 | ChEMBL |
| NK1 | NK1R | Human | Tachykinin | A | pKi | 5.07 | 5.07 | 5.07 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.52 | 8.66 | 8.79 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pKi | 5.67 | 5.67 | 5.67 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 6.36 | 6.36 | 6.36 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.74 | 5.74 | 5.74 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 5.7 | 5.7 | 5.7 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.82 | 5.82 | 5.82 | ChEMBL |
| MC4 | MC4R | Human | Melanocortin | A | pKi | 4.87 | 4.87 | 4.87 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.13 | 8.13 | 8.13 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.3 | 6.3 | 6.3 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.03 | 7.03 | 7.03 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.59 | 6.59 | 6.59 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 6.83 | 6.83 | 6.83 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.25 | 8.25 | 8.25 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pKi | 5.34 | 5.34 | 5.34 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pKi | 4.78 | 4.78 | 4.78 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pKi | 5.58 | 5.58 | 5.58 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pKi | 6.22 | 6.22 | 6.22 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.82 | 5.82 | 5.82 | ChEMBL |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 8.28 | 8.28 | 8.28 | PDSP Ki database |
| H1 | HRH1 | Human | Histamine | A | pKi | 5.0 | 7.05 | 9.1 | PDSP Ki database |
| SST4 | SSR4 | Human | Somatostatin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.08 | 8.08 | 8.08 | 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 | 8.24 | 8.24 | 8.24 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| D4 | DRD4 | Human | Dopamine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| H2 | HRH2 | Human | Histamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| MC3 | MC3R | Human | Melanocortin | A | pKi | 8.31 | 8.31 | 8.31 | Drug Central |
| MC4 | MC4R | Human | Melanocortin | A | pKi | 8.31 | 8.31 | 8.31 | Drug Central |
| MC5 | MC5R | Human | Melanocortin | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| δ | OPRD | Human | Opioid | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| κ | OPRK | Human | Opioid | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| μ | OPRM | Human | Opioid | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| SST5 | SSR5 | Human | Somatostatin | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| NK1 | NK1R | Human | Tachykinin | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| A3 | AA3R | Human | Adenosine | A | pKi | 8.32 | 8.32 | 8.32 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| H1 | HRH1 | Guinea pig | Histamine | A | pKi | 9.1 | 9.1 | 9.1 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 6.75 | 6.75 | 6.75 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| H4 | HRH4 | Human | Histamine | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| H4 | HRH4 | Human | Histamine | A | pKi | 5.1 | 5.1 | 5.1 | ChEMBL |
| SST2 | SSR2 | Human | Somatostatin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| SST3 | SSR3 | Human | Somatostatin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| SST5 | SSR5 | Human | Somatostatin | A | pKi | 5.39 | 5.39 | 5.39 | ChEMBL |
| H1 | HRH1 | Guinea pig | Histamine | A | pKd | 8.42 | 8.42 | 8.42 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 5.86 | 5.86 | 5.86 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 6.76 | 6.76 | 6.76 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pIC50 | 5.53 | 5.53 | 5.53 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 7.62 | 7.62 | 7.62 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 6.11 | 6.11 | 6.11 | ChEMBL |
| MC5 | MC5R | Human | Melanocortin | A | pIC50 | 5.64 | 5.64 | 5.64 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 5.42 | 5.42 | 5.42 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.15 | 6.15 | 6.15 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 5.71 | 5.71 | 5.71 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pIC50 | 5.77 | 5.77 | 5.77 | ChEMBL |
| MC3 | MC3R | Human | Melanocortin | A | pIC50 | 4.81 | 4.81 | 4.81 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pIC50 | 5.09 | 5.09 | 5.09 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.73 | 5.73 | 5.73 | ChEMBL |
| NK1 | NK1R | Human | Tachykinin | A | pIC50 | 4.8 | 4.8 | 4.8 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 4.76 | 4.76 | 4.76 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pIC50 | 7.85 | 7.85 | 7.85 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pIC50 | 5.22 | 5.22 | 5.22 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 6.12 | 6.12 | 6.12 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 5.32 | 5.32 | 5.32 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.4 | 5.4 | 5.4 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 5.49 | 5.49 | 5.49 | ChEMBL |
| MC4 | MC4R | Human | Melanocortin | A | pIC50 | 4.85 | 4.85 | 4.85 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 7.92 | 7.92 | 7.92 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.85 | 5.85 | 5.85 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 6.75 | 6.75 | 6.75 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.97 | 5.97 | 5.97 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 6.36 | 6.36 | 6.36 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 7.7 | 7.7 | 7.7 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pIC50 | 4.89 | 4.89 | 4.89 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pIC50 | 4.54 | 4.54 | 4.54 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pIC50 | 5.18 | 5.18 | 5.18 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pIC50 | 5.83 | 5.83 | 5.83 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 5.34 | 5.34 | 5.34 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pA2 | 8.07 | 8.07 | 8.07 | Drug Central |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.21 | 8.21 | 8.21 | Drug Central |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.12 | 8.12 | 8.12 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.08 | 6.08 | 6.08 | ChEMBL |