VU0152100
| SMILES | COc1ccc(cc1)CNC(=O)c1sc2c(c1N)c(C)cc(n2)C |
| InChIKey | MDNWGCQSCGNTKH-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 5 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 4 |
| Molecular weight (Da) | 341.1 |
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 |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.8 | 5.95 | 6.1 | Guide to Pharmacology |
| β2 | ADRB2 | Bovine | Adrenoceptors | A | pKd | 6.28 | 6.28 | 6.28 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 5.94 | 6.5 | 6.96 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.74 | 6.09 | 6.29 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 5.85 | 6.25 | 6.66 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKi | 5.62 | 5.62 | 5.62 | PDSP Ki database |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKi | 5.12 | 5.12 | 5.12 | PDSP Ki database |
| β2 | ADRB2 | Cat | Adrenoceptors | A | pKi | 5.57 | 5.57 | 5.57 | PDSP Ki database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.61 | 6.94 | 8.27 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.66 | 6.44 | 8.21 | PDSP Ki database |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.0 | 6.67 | 8.34 | PDSP Ki database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| β2 | ADRB2 | Bovine | Adrenoceptors | A | pKd | 8.2 | 8.2 | 8.2 | Drug Central |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 8.23 | 8.23 | 8.23 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pEC50 | 6.57 | 7.98 | 9.34 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pIC50 | 7.77 | 7.77 | 7.77 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pEC50 | 5.93 | 5.93 | 5.93 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pIC50 | 5.7 | 5.93 | 6.09 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 6.6 | 7.02 | 7.6 | ChEMBL |