CHEMBL3414942


SMILES CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey VBEDZGFOGYYFAA-VAKQMTRESA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 5
Molecular weight (Da) 427.2

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 8.05 8.05 8.05 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.19 7.19 7.19 ChEMBL
A1 AA1R Human Adenosine A pKi 9.34 9.34 9.34 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pEC50 6.0 6.0 6.0 ChEMBL
A3 AA3R Human Adenosine A pEC50 7.08 7.08 7.08 ChEMBL
A2A AA2AR Human Adenosine A pEC50 8.11 8.11 8.11 ChEMBL
A1 AA1R Human Adenosine A pEC50 8.33 8.33 8.33 ChEMBL