Cl-IB-MECA


SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I
InChIKey IPSYPUKKXMNCNQ-PFHKOEEOSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 5
Molecular weight (Da) 544.0

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 8X17

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 6.66 6.66 6.66 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 5.27 5.27 5.27 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 5.0 5.0 5.0 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 8.0 8.45 8.9 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 6.55 6.55 6.55 Guide to Pharmacology
A3 AA3R Mouse Adenosine A pKi 9.74 9.74 9.74 Guide to Pharmacology
A2B AA2BR Mouse Adenosine A pKi 5.0 5.0 5.0 Guide to Pharmacology
A2A AA2AR Mouse Adenosine A pKi 5.0 5.0 5.0 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 9.48 9.48 9.48 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 6.33 6.33 6.33 Guide to Pharmacology
A2A AA2AR Mouse Adenosine A pKi 5.0 5.0 5.0 ChEMBL
A1 AA1R Mouse Adenosine A pKi 7.46 7.46 7.46 ChEMBL
A3 AA3R Rat Adenosine A pKi 9.05 9.43 9.48 ChEMBL
A2A AA2AR Rat Adenosine A pKi 6.33 6.48 7.25 ChEMBL
A1 AA1R Rat Adenosine A pKi 6.09 6.29 7.27 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.56 5.56 5.56 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 ChEMBL
A3 AA3R Human Adenosine A pKi 7.22 8.87 9.7 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.27 5.57 6.4 ChEMBL
A1 AA1R Human Adenosine A pKi 5.91 6.51 8.28 ChEMBL
A3 AA3R Mouse Adenosine A pKi 9.74 9.74 9.74 ChEMBL
A1 AA1R Bovine Adenosine A pKi 6.05 6.05 6.05 ChEMBL
A1 AA1R Mouse Adenosine A pKi 7.46 7.46 7.46 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Human Adenosine A pEC50 8.39 8.7 8.92 ChEMBL
A3 AA3R Human Adenosine A pIC50 8.66 8.79 8.92 ChEMBL
A3 AA3R Mouse Adenosine A pEC50 9.34 9.58 9.82 ChEMBL