ICI 118551


SMILES Cc1c2CCCc2c(cc1)OC[C@H]([C@H](C)NC(C)C)O
InChIKey VFIDUCMKNJIJTO-XJKSGUPXSA-N

Chemical properties

Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Molecular weight (Da) 277.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 3NY8 6PS4

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β2 ADRB2 Human Adrenoceptors A pKi 9.2 9.35 9.5 Guide to Pharmacology
β3 ADRB3 Human Adrenoceptors A pKi 5.8 6.2 6.6 Guide to Pharmacology
β1 ADRB1 Human Adrenoceptors A pKd 6.74 6.74 6.74 ChEMBL
β2 ADRB2 Human Adrenoceptors A pKd 6.2 8.44 9.61 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β2 ADRB2 Human Adrenoceptors A pIC50 9.13 9.13 9.13 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 4.4 4.4 4.4 ChEMBL