5-methyl-5-(5-methylthiophen-3-yl)-4-oxo-4,5-dihydrofuran-2-carboxylic acid
| SMILES | Cc1scc(c1)C1(C)OC(=CC1=O)C(=O)O |
| InChIKey | NNWGOUJBCKZULC-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 2 |
| Molecular weight (Da) | 238.0 |
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 | 6.9 | 6.9 | 6.9 | Guide to Pharmacology |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 6.86 | 6.93 | 7.0 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 6.9 | 6.9 | 6.9 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKi | 6.29 | 6.3 | 6.31 | PDSP Ki database |
| β1 | H0W3H1 | Guinea pig | Adrenoceptors | A | pKi | 5.38 | 5.38 | 5.38 | PDSP Ki database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 6.14 | 6.14 | 6.14 | PDSP Ki database |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pEC50 | 5.09 | 6.85 | 7.75 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pIC50 | 7.22 | 7.22 | 7.22 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 6.96 | 6.96 | 6.96 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 8.16 | 8.16 | 8.16 | Drug Central |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 5.2 | 5.2 | 5.2 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pIC50 | 8.14 | 8.14 | 8.14 | Drug Central |