WB 4101
| SMILES | COc1cccc(c1OCCNCC1COc2c(O1)cccc2)OC |
| InChIKey | GYSZUJHYXCZAKI-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 6 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 8 |
| Molecular weight (Da) | 345.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | No |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 9.0 | 9.4 | 9.8 | Guide to Pharmacology |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.4 | 8.2 | 9.0 | Guide to Pharmacology |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.6 | 9.1 | 9.6 | Guide to Pharmacology |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 7.6 | 8.25 | 8.9 | Guide to Pharmacology |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.2 | 8.8 | 9.4 | Guide to Pharmacology |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 9.5 | 9.85 | 10.2 | Guide to Pharmacology |
| α2A | ADA2A | Rat | Adrenoceptors | A | pKi | 7.34 | 7.34 | 7.34 | ChEMBL |
| α2A | ADA2A | Rat | Adrenoceptors | A | pKd | 6.59 | 6.59 | 6.59 | ChEMBL |
| α1A | ADA1A | Bovine | Adrenoceptors | A | pKi | 9.21 | 9.3 | 9.46 | ChEMBL |
| D3 | DRD3 | Rat | Dopamine | A | pKi | 6.97 | 6.97 | 6.97 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 7.59 | 7.84 | 8.1 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKd | 8.16 | 8.2 | 8.21 | ChEMBL |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.24 | 8.14 | 10.42 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 8.89 | 9.5 | 10.1 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKd | 9.18 | 9.37 | 9.51 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 9.1 | 9.3 | 9.6 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 7.55 | 7.55 | 7.55 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 9.1 | 9.1 | 9.1 | ChEMBL |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 6.91 | 6.91 | 6.91 | ChEMBL |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 9.37 | 9.45 | 9.8 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.14 | 8.36 | 8.57 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.46 | 8.46 | 8.46 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.68 | 8.68 | 8.68 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.8 | 7.6 | 8.4 | Guide to Pharmacology |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1A | ADA1A | Human | Adrenoceptors | A | pIC50 | 9.0 | 9.0 | 9.0 | ChEMBL |