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