CGP20712A
| SMILES | OC(COc1ccc(cc1)c1nc(cn1C)C(F)(F)F)CNCCOc1ccc(c(c1)C(=O)N)O |
| InChIKey | GKJZEKSHCJELPL-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 8 |
| Hydrogen bond donors | 4 |
| Rotatable bonds | 11 |
| Molecular weight (Da) | 494.2 |
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 |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 7.8 | 8.7 | 9.6 | Guide to Pharmacology |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.1 | 5.4 | 5.7 | Guide to Pharmacology |
| β1 | ADRB1 | Mouse | Adrenoceptors | A | pKi | 8.85 | 8.85 | 8.85 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKd | 7.22 | 8.69 | 9.48 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.92 | 8.92 | 8.92 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 6.22 | 6.22 | 6.22 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 5.7 | 5.83 | 5.98 | ChEMBL |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 5.0 | 7.36 | 8.9 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKd | 5.13 | 5.2 | 5.26 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 5.0 | 5.0 | 5.0 | ChEMBL |