MRS5980


SMILES CNC1=C2C(=NC(=N1)C#CC3=CC=C(S3)Cl)N(C=N2)[C@@H]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)NC
InChIKey RVLAHZAHALVQKF-AQPYCOETSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 3
Molecular weight (Da) 458.1

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
A3 AA3R Mouse Adenosine A pKi 7.44 7.44 7.44 ChEMBL
A3 AA3R Human Adenosine A pKi 9.15 9.15 9.15 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 8.71 8.71 8.71 Guide to Pharmacology
A3 AA3R Dog Adenosine A pIC50 5.07 5.07 5.07 ChEMBL
A3 AA3R Mouse Adenosine A pEC50 9.22 9.22 9.22 ChEMBL
A3 AA3R Mouse Adenosine A pIC50 4.44 4.44 4.44 ChEMBL