CHEMBL2413231


SMILES CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey YJBAYXSDBZXYFO-HDNARQLNSA-N

Chemical properties

Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 14
Molecular weight (Da) 797.3

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKd 7.79 7.79 7.79 ChEMBL
A1 AA1R Human Adenosine A pKi 6.38 6.38 6.38 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pIC50 9.31 9.31 9.31 ChEMBL
A1 AA1R Human Adenosine A pEC50 6.58 6.58 6.58 ChEMBL