CHEMBL4078479


SMILES CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey UOCLQDXADVVNRE-QCUYGVNKSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 6
Molecular weight (Da) 549.1

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pKi 9.27 9.27 9.27 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.78 7.78 7.78 ChEMBL
A1 AA1R Human Adenosine A pKi 9.12 9.12 9.12 ChEMBL
A3 AA3R Rat Adenosine A pKi 8.21 8.21 8.21 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pEC50 6.63 6.63 6.63 ChEMBL
A3 AA3R Human Adenosine A pEC50 8.62 8.62 8.62 ChEMBL
A2A AA2AR Human Adenosine A pEC50 8.54 8.54 8.54 ChEMBL
A1 AA1R Human Adenosine A pEC50 7.56 7.56 7.56 ChEMBL