carvedilol
| SMILES | COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O |
| InChIKey | OGHNVEJMJSYVRP-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 5 |
| Hydrogen bond donors | 3 |
| Rotatable bonds | 10 |
| Molecular weight (Da) | 406.2 |
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 |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.4 | 8.4 | 8.4 | Guide to Pharmacology |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.8 | 9.15 | 9.5 | Guide to Pharmacology |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 9.4 | 9.65 | 9.9 | Guide to Pharmacology |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.3 | 8.85 | 9.4 | Guide to Pharmacology |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 6.23 | 6.23 | 6.23 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 7.89 | 7.89 | 7.89 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.51 | 8.51 | 8.51 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 9.99 | 9.99 | 9.99 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.48 | 8.49 | 8.5 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 7.4 | 7.4 | 7.4 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 6.13 | 6.13 | 6.13 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.15 | 6.15 | 6.15 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.82 | 7.82 | 7.82 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.22 | 7.22 | 7.22 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 9.78 | 9.78 | 9.78 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 9.71 | 9.71 | 9.71 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 6.71 | 6.71 | 6.71 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.93 | 6.93 | 6.93 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.96 | 8.96 | 8.96 | PDSP Ki database |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 6.61 | 6.61 | 6.61 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.11 | 8.11 | 8.11 | 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 | 8.21 | 8.21 | 8.21 | Drug Central |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.02 | 8.02 | 8.02 | Drug Central |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.0 | 8.0 | 8.0 | Drug Central |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 9.05 | 9.05 | 9.05 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 7.37 | 7.37 | 7.37 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.77 | 8.77 | 8.77 | PDSP Ki database |
| D2 | DRD2 | Human | Dopamine | A | pKi | 7.31 | 7.31 | 7.31 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.71 | 8.71 | 8.71 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 8.5 | 8.5 | 8.5 | ChEMBL |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 9.09 | 9.09 | 9.09 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 5.89 | 5.89 | 5.89 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 7.05 | 7.05 | 7.05 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pIC50 | 8.38 | 8.38 | 8.38 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 9.75 | 9.75 | 9.75 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.23 | 8.23 | 8.23 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 6.97 | 6.97 | 6.97 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.82 | 5.82 | 5.82 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 5.82 | 5.82 | 5.82 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 7.64 | 7.64 | 7.64 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 6.94 | 6.94 | 6.94 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pIC50 | 9.62 | 9.62 | 9.62 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 6.24 | 6.24 | 6.24 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 6.39 | 6.39 | 6.39 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.09 | 8.09 | 8.09 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 8.75 | 8.75 | 8.75 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 7.03 | 7.03 | 7.03 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 6.84 | 6.84 | 6.84 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 8.45 | 8.45 | 8.45 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.11 | 8.11 | 8.11 | ChEMBL |