ICI-118551


SMILES Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey VFIDUCMKNJIJTO-UHFFFAOYSA-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

Ligand site mutations β1 β2

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β2 ADRB2 Guinea pig Adrenoceptors A pKd 8.6 9.16 9.72 ChEMBL
β1 ADRB1 Human Adrenoceptors A pKd 6.62 6.62 6.62 ChEMBL
β2 ADRB2 Human Adrenoceptors A pKi 9.0 9.5 9.89 ChEMBL
β2 ADRB2 Human Adrenoceptors A pKd 9.17 9.18 9.2 ChEMBL
5-HT2C K7GSR7 Pig 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
β1 ADRB1 Human Adrenoceptors A pKi 6.87 7.09 7.31 PDSP Ki database
β2 ADRB2 Human Adrenoceptors A pKi 9.0 9.15 9.24 PDSP Ki database
β3 ADRB3 Human Adrenoceptors A pKi 6.21 6.21 6.21 PDSP Ki database
β1 ADRB1 Rat Adrenoceptors A pKi 5.82 6.41 6.71 PDSP Ki database
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 5.41 5.41 5.41 PDSP Ki database
β2 ADRB2 Rat Adrenoceptors A pKi 8.74 8.77 8.82 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α2A ADA2A Human Adrenoceptors A pIC50 9.3 9.3 9.3 ChEMBL
β2 ADRB2 Human Adrenoceptors A pIC50 8.52 8.85 9.31 ChEMBL
NPS NPSR1 Human Neuropeptide S A Potency 4.9 4.9 4.9 ChEMBL