labetalol
| SMILES | CC(CCc1ccccc1)NCC(c1ccc(c(c1)C(=N)O)O)O |
| InChIKey | SGUAFYQXFOLMHL-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 5 |
| Rotatable bonds | 8 |
| Molecular weight (Da) | 328.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | Yes |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.1 | 6.35 | 6.6 | Guide to Pharmacology |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 7.6 | 7.9 | 8.2 | Guide to Pharmacology |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 7.96 | 7.96 | 7.96 | Guide to Pharmacology |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 7.5 | 7.5 | 7.5 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 7.4 | 7.4 | 7.4 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.59 | 6.59 | 6.59 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.23 | 8.23 | 8.23 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 6.65 | 6.65 | 6.65 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 7.96 | 7.96 | 7.96 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.35 | 5.7 | PDSP Ki database |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 7.17 | 7.17 | 7.17 | PDSP Ki database |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 7.92 | 7.92 | 7.92 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.12 | 8.12 | 8.12 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.71 | 5.71 | 5.71 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 6.49 | 6.49 | 6.49 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 7.64 | 7.64 | 7.64 | ChEMBL |
| 5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 6.28 | 6.28 | 6.28 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 8.0 | 8.0 | 8.0 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 6.41 | 6.41 | 6.41 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pIC50 | 7.8 | 7.8 | 7.8 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.19 | 8.19 | 8.19 | Drug Central |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.14 | 8.14 | 8.14 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 5.52 | 5.52 | 5.52 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 6.23 | 6.23 | 6.23 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 7.24 | 7.24 | 7.24 | ChEMBL |