ONO-AE1-329


SMILES COCc1ccccc1CC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O)O
InChIKey BVGVPUMSPSNRRQ-CNOJNPITSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 14
Molecular weight (Da) 468.2

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
A2B AA2BR Human Adenosine A pKi 7.4 7.4 7.4 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 7.7 7.7 7.7 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 5.93 5.93 5.93 ChEMBL
A1 AA1R Bovine Adenosine A pKd 7.43 7.43 7.43 ChEMBL
A2A AA2AR Rat Adenosine A pKi 6.16 6.16 6.16 ChEMBL
A1 AA1R Rat Adenosine A pKi 7.43 7.43 7.43 ChEMBL
A1 AA1R Rat Adenosine A pKd 9.1 9.1 9.1 ChEMBL
A3 AA3R Human Adenosine A pKi 7.74 7.78 7.82 PDSP Ki database
A1 AA1R Human Adenosine A pKi 7.15 7.15 7.15 PDSP Ki database
A2A AA2AR Human Adenosine A pKi 7.02 7.02 7.02 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 7.4 7.46 7.52 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Rat Adenosine A pIC50 7.43 7.97 8.52 ChEMBL