CHEMBL2413232


SMILES CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=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 JVRUTRKAZDDIER-QMHNBFRLSA-N

Chemical properties

Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 15
Molecular weight (Da) 811.3

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 6.58 6.58 6.58 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pIC50 8.28 8.28 8.28 ChEMBL
A1 AA1R Human Adenosine A pEC50 5.63 5.63 5.63 ChEMBL