CGS 21680


SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)O)nc2N
InChIKey PAOANWZGLPPROA-RQXXJAGISA-N

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 10
Molecular weight (Da) 499.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 4UHR 4UG2

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 5.8 6.1 6.4 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 6.7 7.4 8.1 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKd 7.7 7.75 7.8 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 3.4 4.2 5.0 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 6.0 6.6 7.2 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 5.74 5.74 5.74 Guide to Pharmacology
A2B AA2BR Rat Adenosine A pKi 5.0 5.0 5.0 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 7.72 7.72 7.72 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 6.23 6.23 6.23 ChEMBL
A2A AA2AR Rat Adenosine A pKi 7.57 7.8 7.96 ChEMBL
A1 AA1R Rat Adenosine A pKi 5.0 5.75 6.25 ChEMBL
A3 AA3R Human Adenosine A pKi 6.23 6.77 7.17 ChEMBL
A2A AA2AR Human Adenosine A pKd 6.2 7.61 8.37 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.3 7.39 7.9 ChEMBL
A1 AA1R Human Adenosine A pKi 6.42 6.51 6.54 ChEMBL
A3 AA3R Rat Adenosine A pKi 6.23 6.23 6.23 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Guinea pig Adenosine A pEC50 4.61 4.61 4.61 ChEMBL
A2A AA2AR Rat Adenosine A pEC50 6.94 6.94 6.94 ChEMBL
A2B AA2BR Human Adenosine A pEC50 7.4 7.4 7.4 ChEMBL
A3 AA3R Human Adenosine A pEC50 6.21 7.11 8.0 ChEMBL
A2A AA2AR Human Adenosine A pEC50 4.7 7.57 8.85 ChEMBL
A2A AA2AR Human Adenosine A pIC50 7.72 7.72 7.72 ChEMBL
A1 AA1R Human Adenosine A pEC50 5.19 5.75 6.3 ChEMBL