TRETOQUINOL
SMILES | COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC |
InChIKey | RGVPOXRFEPSFGH-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 6 |
Hydrogen bond donors | 3 |
Rotatable bonds | 5 |
Molecular weight (Da) | 345.2 |
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 |
β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKi | 7.06 | 7.06 | 7.06 | ChEMBL |
β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKi | 7.31 | 7.31 | 7.31 | ChEMBL |
TP | TA2R | Human | Prostanoid | A | pKi | 6.76 | 6.78 | 6.79 | ChEMBL |
β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 6.49 | 6.49 | 6.49 | ChEMBL |
β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.43 | 5.43 | 5.43 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 7.36 | 7.36 | 7.36 | ChEMBL |
β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.27 | 8.27 | 8.27 | PDSP Ki database |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 7.42 | 7.54 | 7.67 | PDSP Ki database |
β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKi | 7.56 | 7.79 | 8.01 | PDSP Ki database |
β1 | H0W3H1 | Guinea pig | Adrenoceptors | A | pKi | 6.96 | 6.96 | 6.96 | PDSP Ki database |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pEC50 | 6.76 | 6.76 | 6.76 | ChEMBL |
β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pEC50 | 7.58 | 7.58 | 7.58 | ChEMBL |
TP | TA2R | Human | Prostanoid | A | pIC50 | 6.35 | 6.45 | 6.55 | ChEMBL |
β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 8.21 | 8.21 | 8.21 | ChEMBL |
β1 | ADRB1 | Human | Adrenoceptors | A | pEC50 | 7.85 | 7.85 | 7.85 | ChEMBL |
β3 | ADRB3 | Human | Adrenoceptors | A | pEC50 | 8.77 | 8.77 | 8.77 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pIC50 | 8.21 | 8.21 | 8.21 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 8.46 | 8.46 | 8.46 | ChEMBL |