MRS1220


SMILES O=C(Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl)Cc1ccccc1
InChIKey TWWFAXQOKNBUCR-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Molecular weight (Da) 403.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Ligand site mutations A3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Rat Adenosine A pKi 7.28 7.56 7.99 ChEMBL
A1 AA1R Rat Adenosine A pKi 6.52 6.9 7.28 ChEMBL
A3 AA3R Human Adenosine A pKi 5.77 8.64 9.94 ChEMBL
A3 AA3R Human Adenosine A pKd 10.01 10.06 10.11 ChEMBL
A1 AA1R Human Adenosine A pKi 6.64 7.07 7.29 ChEMBL
A1 AA1R Human Adenosine A pKd 7.8 7.8 7.8 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.6 7.6 7.6 ChEMBL
A2B AA2BR Human Adenosine A pKi 6.5 6.5 6.5 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 8.2 8.7 9.2 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 7.44 7.44 7.44 ChEMBL
A3 AA3R Human Adenosine A pIC50 8.14 9.07 10.01 ChEMBL
A1 AA1R Human Adenosine A pEC50 7.32 7.32 7.32 ChEMBL
A1 AA1R Human Adenosine A pIC50 7.32 7.32 7.32 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 4.4 4.4 4.4 ChEMBL