CHEMBL574212


SMILES CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@H]5[C@H](O)[C@H](O)[C@@]6(C(=O)NC)C[C@H]56)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey BJRYADSSKIBSOD-HMXAIGQHSA-N

Chemical properties

Hydrogen bond acceptors 14
Hydrogen bond donors 6
Rotatable bonds 21
Molecular weight (Da) 1124.5

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 Rat Adenosine A pKi 8.02 8.02 8.02 ChEMBL
A3 AA3R Human Adenosine A pKi 7.76 7.76 7.76 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.33 5.33 5.33 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pIC50 8.96 8.96 8.96 ChEMBL