CHEMBL72613


SMILES CO/C(=C\c1ccc(O)cc1)C(=O)O[C@@H]1[C@H](OC(=O)/C=C/c2c[nH]cn2)[C@@H](CSC)O[C@H]1n1cnc2c(N)ncnc21
InChIKey YKXZBOLWPFOSEE-BCHAQARBSA-N

Chemical properties

Hydrogen bond acceptors 14
Hydrogen bond donors 3
Rotatable bonds 10
Molecular weight (Da) 593.2

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
A2A AA2AR Rat Adenosine A pKi 4.77 4.77 4.77 ChEMBL
A1 AA1R Rat Adenosine A pKi 5.03 5.26 5.49 ChEMBL
A3 AA3R Human Adenosine A pKi 5.16 5.16 5.16 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Rat Adenosine A pIC50 4.64 4.64 4.64 ChEMBL
A3 AA3R Human Adenosine A pIC50 5.17 5.17 5.17 ChEMBL