EBASTINE
| SMILES | CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 |
| InChIKey | MJJALKDDGIKVBE-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 9 |
| Molecular weight (Da) | 469.3 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | No |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.85 | 5.85 | 5.85 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 6.63 | 6.63 | 6.63 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.47 | 6.47 | 6.47 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 6.19 | 6.19 | 6.19 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 5.98 | 5.98 | 5.98 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 7.4 | 7.4 | 7.4 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pKi | 5.54 | 5.54 | 5.54 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.06 | 6.06 | 6.06 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 6.62 | 6.62 | 6.62 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.72 | 5.72 | 5.72 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.51 | 6.51 | 6.51 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.94 | 6.94 | 6.94 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.48 | 8.48 | 8.48 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 6.86 | 6.86 | 6.86 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 6.7 | 6.7 | 6.7 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.55 | 6.55 | 6.55 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 6.22 | 6.22 | 6.22 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pKi | 6.34 | 6.34 | 6.34 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 7.0 | 7.0 | 7.0 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.99 | 5.99 | 5.99 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.91 | 6.91 | 6.91 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.59 | 7.59 | 7.59 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 7.38 | 7.38 | 7.38 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pKi | 5.74 | 5.74 | 5.74 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 6.42 | 6.42 | 6.42 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.12 | 8.12 | 8.12 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| D4 | DRD4 | Human | Dopamine | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| H2 | HRH2 | Human | Histamine | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| A3 | AA3R | Human | Adenosine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| H1 | HRH1 | Guinea pig | Histamine | A | pIC50 | 7.35 | 7.35 | 7.35 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 5.64 | 5.64 | 5.64 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 6.38 | 6.38 | 6.38 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 6.13 | 6.13 | 6.13 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pIC50 | 5.71 | 5.71 | 5.71 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 5.58 | 5.58 | 5.58 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 6.56 | 6.56 | 6.56 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pIC50 | 5.54 | 5.54 | 5.54 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 5.75 | 5.75 | 5.75 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.47 | 6.47 | 6.47 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pIC50 | 5.59 | 5.59 | 5.59 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 6.08 | 6.08 | 6.08 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.08 | 6.08 | 6.08 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pIC50 | 7.55 | 7.55 | 7.55 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.19 | 6.19 | 6.19 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 6.5 | 6.5 | 6.5 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.11 | 6.11 | 6.11 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.92 | 5.92 | 5.92 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pIC50 | 5.89 | 5.89 | 5.89 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.96 | 6.17 | 6.38 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 5.66 | 5.66 | 5.66 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 6.62 | 6.62 | 6.62 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pIC50 | 7.33 | 7.33 | 7.33 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 7.04 | 7.04 | 7.04 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 6.92 | 6.92 | 6.92 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pIC50 | 5.5 | 5.5 | 5.5 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 5.94 | 6.58 | 7.21 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 8.22 | 8.22 | 8.22 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 8.14 | 8.14 | 8.14 | Drug Central |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.25 | 8.25 | 8.25 | Drug Central |
| H1 | HRH1 | Guinea pig | Histamine | A | pIC50 | 8.13 | 8.13 | 8.13 | Drug Central |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pIC50 | 8.13 | 8.13 | 8.13 | Drug Central |