CHEMBL486893


SMILES CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey LKQSGKOYMDGWTQ-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Molecular weight (Da) 552.2

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
A2A AA2AR Rat Adenosine A pKi 6.23 6.23 6.23 ChEMBL
A1 AA1R Rat Adenosine A pKi 7.1 7.1 7.1 ChEMBL
A2B AA2BR Human Adenosine A pKi 8.97 8.97 8.97 ChEMBL
A3 AA3R Human Adenosine A pKi 4.75 4.75 4.75 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.95 6.95 6.95 ChEMBL
A1 AA1R Human Adenosine A pKi 6.35 6.35 6.35 ChEMBL
A1 AA1R Human Adenosine A pKi 6.35 6.35 6.35 PDSP Ki database
A2A AA2AR Human Adenosine A pKi 6.95 6.95 6.95 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 8.97 8.97 8.97 PDSP Ki database
A3 AA3R Human 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
A2B AA2BR Human Adenosine A pIC50 7.63 7.63 7.63 ChEMBL