CHEMBL450826


SMILES Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)nc2n(C)c1=O
InChIKey YSTDMWZJVOJXPJ-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 5
Molecular weight (Da) 593.2

Drug properties

Molecular type Small molecule
Physiological/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 7.96 7.96 7.96 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.0 5.0 5.0 ChEMBL
A1 AA1R Human Adenosine A pKi 7.1 7.1 7.1 ChEMBL
A1 AA1R Human Adenosine A pKi 7.1 7.1 7.1 PDSP Ki database
A2A AA2AR Human Adenosine A pKi 5.0 5.0 5.0 PDSP Ki database
A3 AA3R Human Adenosine A pKi 6.0 6.0 6.0 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 7.96 7.96 7.96 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database