THEOBROMINE


SMILES Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 0
Molecular weight (Da) 180.1

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 Rat Adenosine A pKi 3.98 3.98 3.98 ChEMBL
A1 AA1R Rat Adenosine A pKi 5.0 5.0 5.0 PDSP Ki database
A1 AA1R Bovine Adenosine A pKi 5.0 5.0 5.0 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 7.95 7.95 7.95 ChEMBL