MRS1754


SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C#N
InChIKey AJBBEYXFRYFVNM-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Molecular weight (Da) 486.2

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 8.84 8.84 8.84 ChEMBL
A2B AA2BR Rat Adenosine A pKi 7.89 7.89 7.89 ChEMBL
A2A AA2AR Rat Adenosine A pKi 6.21 6.21 6.21 ChEMBL
A1 AA1R Rat Adenosine A pKi 7.78 7.78 7.78 ChEMBL
A2B AA2BR Human Adenosine A pKi 7.98 8.66 8.72 ChEMBL
A2B AA2BR Human Adenosine A pKd 8.95 8.95 8.95 ChEMBL
A3 AA3R Human Adenosine A pKi 6.24 6.24 6.24 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.29 6.57 8.71 ChEMBL
A2A AA2AR Human Adenosine A pKd 7.25 7.25 7.25 ChEMBL
A1 AA1R Human Adenosine A pKi 6.39 6.42 6.68 ChEMBL
A1 AA1R Human Adenosine A pKi 6.39 6.39 6.39 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 6.3 6.3 6.3 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKd 9.8 9.8 9.8 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 8.8 8.8 8.8 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 6.24 6.24 6.24 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 7.77 7.77 7.77 Guide to Pharmacology
A2B AA2BR Mouse Adenosine A pKi 8.47 8.49 8.51 ChEMBL
A2B AA2BR Mouse Adenosine A pKi 8.47 8.47 8.47 Guide to Pharmacology
A2B AA2BR Rat Adenosine A pKi 7.78 7.83 7.89 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 6.21 6.21 6.21 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pIC50 7.5 7.5 7.5 ChEMBL
A2B AA2BR Human Adenosine A pEC50 7.63 7.63 7.63 ChEMBL
A2A AA2AR Human Adenosine A pIC50 6.0 6.0 6.0 ChEMBL
NPS NPSR1 Human Neuropeptide S A Potency 7.5 7.5 7.5 ChEMBL
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 7.55 7.55 7.55 ChEMBL