MRS3558


SMILES CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)Cl
InChIKey GAYWHRPOIWFKIF-DDDALXFXSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 5
Molecular weight (Da) 462.1

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
A1 AA1R Mouse Adenosine A pKi 7.82 7.82 7.82 ChEMBL
A3 AA3R Rat Adenosine A pKi 9.0 9.0 9.0 ChEMBL
A3 AA3R Human Adenosine A pKi 9.54 9.54 9.54 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.64 5.64 5.64 ChEMBL
A1 AA1R Human Adenosine A pKi 6.58 6.58 6.58 ChEMBL
A1 AA1R Human Adenosine A pKi 6.59 6.59 6.59 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 5.63 5.63 5.63 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 5.0 5.0 5.0 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 9.54 9.54 9.54 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 6.98 6.98 6.98 Guide to Pharmacology
A3 AA3R Mouse Adenosine A pKi 8.83 8.83 8.83 ChEMBL
A3 AA3R Mouse Adenosine A pKi 8.83 8.83 8.83 Guide to Pharmacology
A2A AA2AR Mouse Adenosine A pKi 4.98 4.98 4.98 ChEMBL
A2A AA2AR Mouse Adenosine A pKi 4.98 4.98 4.98 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 9.0 9.0 9.0 Guide to Pharmacology
A1 AA1R Mouse Adenosine A pKi 7.8 7.8 7.8 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 5.97 5.97 5.97 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 5.49 5.49 5.49 ChEMBL