CGP 20712A


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

Database connections

Ligand site mutations β1 β2

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β1 ADRB1 Human Adrenoceptors A pKi 7.8 8.5 9.2 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 8.61 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 5.82 5.88 5.98 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 5.13 5.13 5.13 PDSP Ki database
β1 ADRB1 Human Adrenoceptors A pKi 8.33 8.33 8.33 PDSP Ki database
β2 ADRB2 Human Adrenoceptors A pKi 5.39 5.39 5.39 PDSP Ki database
β3 ADRB3 Human Adrenoceptors A pKi 5.63 5.63 5.63 PDSP Ki database
β3 ADRB3 Human Adrenoceptors A pKd 5.26 5.26 5.26 ChEMBL
β1 ADRB1 Rat Adrenoceptors A pKi 5.0 7.36 8.9 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