xanthine amine congener


SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCN
InChIKey FIQGIOAELHTLHM-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Molecular weight (Da) 428.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 3REY
Ligand site mutations A1 A2A A2B A3

Sankey plot

Compound is not listed as a drug.

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Human Adenosine A pKd 8.0 8.0 8.0 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 8.4 8.7 9.0 Guide to Pharmacology
A1 AA1R Human Adenosine A pKd 7.5 7.5 7.5 Guide to Pharmacology
A1 AA1R Human Adenosine A pKi 7.6 7.6 7.6 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 6.9 7.85 8.8 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 7.0 7.2 7.4 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 7.7 7.7 7.7 Guide to Pharmacology
A1 AA1R Guinea pig Adenosine A pKi 7.96 7.96 7.96 ChEMBL
A3 AA3R Rat Adenosine A pKi 4.54 5.46 6.38 ChEMBL
A1 AA1R Bovine Adenosine A pKi 8.89 9.1 9.52 ChEMBL
A3 AA3R Human Adenosine A pKi 6.48 7.13 7.55 PDSP Ki database
A2A AA2AR Rat Adenosine A pKi 7.2 7.2 7.2 ChEMBL
A1 AA1R Rat Adenosine A pKi 8.89 8.92 8.96 ChEMBL
A2B AA2BR Human Adenosine A pKi 7.32 7.71 8.11 ChEMBL
A3 AA3R Human Adenosine A pKi 4.04 6.46 7.86 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.2 7.98 9.0 ChEMBL
A2A AA2AR Human Adenosine A pKd 7.12 7.52 7.73 ChEMBL
A1 AA1R Human Adenosine A pKi 4.54 7.53 8.17 ChEMBL
A1 AA1R Human Adenosine A pKd 7.83 8.8 9.77 ChEMBL
A2B AA2BR Human Adenosine A pKi 7.89 8.02 8.14 PDSP Ki database
A1 AA1R Human Adenosine A pKi 8.05 8.55 9.51 PDSP Ki database
A1 AA1R Rat Adenosine A pKi 7.62 8.49 9.31 PDSP Ki database
A1 AA1R Bovine Adenosine A pKi 9.7 10.11 10.52 PDSP Ki database
A2A AA2AR Human Adenosine A pKi 9.0 9.0 9.0 PDSP Ki database
A1 AA1R Guinea pig Adenosine A pKi 8.26 8.26 8.26 PDSP Ki database
A1 I3LEN5 Pig Adenosine A pKi 8.83 8.83 8.83 PDSP Ki database
A1 W5NSY2 Sheep Adenosine A pKi 10.05 10.05 10.05 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pA2 7.9 7.9 7.9 Guide to Pharmacology
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 4.55 4.78 5.0 ChEMBL