MRE 2029F20


SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey DBWQRFKXNBVPGA-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 9
Molecular weight (Da) 509.2

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
A1 AA1R Human Adenosine A pKi 6.7 6.7 6.7 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 6.0 6.0 6.0 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 8.26 8.38 8.5 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 6.0 6.0 6.0 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 8.26 8.26 8.26 ChEMBL
A2B AA2BR Human Adenosine A pKd 8.78 8.78 8.78 ChEMBL
A2A AA2AR Human Adenosine A pKi 8.26 8.26 8.26 ChEMBL
A1 AA1R Human Adenosine A pKi 6.61 6.69 6.7 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pIC50 7.42 7.42 7.42 ChEMBL