MRE 3008F20


SMILES CCCn1cc2c(n1)nc(n1c2nc(n1)c1ccco1)NC(=O)Nc1ccc(cc1)OC
InChIKey CJRNHKSLHHWUAB-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 6
Molecular weight (Da) 432.2

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 5.9 5.95 6.0 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 6.8 6.8 6.8 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 5.7 5.75 5.8 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 9.0 8.62 9.5 Guide to Pharmacology
A3 AA3R Human Adenosine A pKd 9.1 9.1 9.1 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 5.68 5.69 5.69 ChEMBL
A3 AA3R Human Adenosine A pKi 5.95 8.84 9.54 ChEMBL
A3 AA3R Human Adenosine A pKd 9.26 9.26 9.26 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.85 6.85 6.85 ChEMBL
A1 AA1R Human Adenosine A pKi 5.92 5.93 5.96 ChEMBL
A2A AA2AR Rat Adenosine A pKi 5.7 5.7 5.7 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pIC50 8.28 8.31 8.35 ChEMBL