NECA


SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 3
Molecular weight (Da) 308.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 2YDV 6GDG 7XY7 5G53
Ligand site mutations A1 A2A A2B A3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Mouse Adenosine A pKi 7.85 7.85 7.85 ChEMBL
A1 AA1R Guinea pig Adenosine A pKi 9.0 9.0 9.0 ChEMBL
A1 AA1R Bovine Adenosine A pKi 7.85 7.85 7.85 ChEMBL
A2A AA2AR Rat Adenosine A pKi 7.8 7.98 8.38 ChEMBL
A1 AA1R Rat Adenosine A pKi 5.9 7.69 8.29 ChEMBL
A1 AA1R Rat Adenosine A pKd 6.53 6.53 6.53 ChEMBL
A2B AA2BR Human Adenosine A pKi 5.72 6.01 6.58 ChEMBL
A3 AA3R Human Adenosine A pKi 4.75 7.54 9.1 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.17 7.72 9.0 ChEMBL
A1 AA1R Human Adenosine A pKi 5.3 7.79 8.98 ChEMBL
A1 AA1R Human Adenosine A pKd 5.38 6.76 8.07 ChEMBL
A1 AA1R Chicken Adenosine A pKi 7.63 7.75 7.84 PDSP Ki database
A3 AA3R Human Adenosine A pKi 5.0 6.86 8.21 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 5.72 6.25 6.58 PDSP Ki database
A1 AA1R Human Adenosine A pKi 7.85 8.27 8.7 PDSP Ki database
A1 AA1R Human Adenosine A pKi 5.3 6.75 8.2 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 6.9 7.8 8.7 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKd 7.7 7.7 7.7 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 7.7 7.7 7.7 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 5.7 6.3 6.9 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 7.5 7.95 8.4 Guide to Pharmacology
A3 AA3R Human Adenosine A pKd 7.9 8.05 8.2 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 8.29 8.29 8.29 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 7.06 7.92 8.29 PDSP Ki database
oxoglutarate OXGR1 Rat Oxoglutarate A pKi 7.43 7.5 7.57 ChEMBL
A2B AA2BR Mouse Adenosine A pKi 5.72 5.72 5.72 Guide to Pharmacology
A2B AA2BR Rat Adenosine A pKi 5.58 5.58 5.58 ChEMBL
A3 AA3R Rat Adenosine A pKi 6.6 6.75 6.9 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 6.38 6.97 7.31 ChEMBL
A3 AA3R Rat Adenosine A pKi 6.58 6.58 6.58 PDSP Ki database
A1 AA1R Mouse Adenosine A pKi 9.35 9.35 9.35 ChEMBL
A2A AA2AR Rat Adenosine A pKi 8.01 8.01 8.01 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 8.01 8.06 8.11 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A3 AA3R Mouse Adenosine A pEC50 6.73 6.73 6.73 ChEMBL
A1 AA1R Guinea pig Adenosine A pEC50 7.2 7.2 7.2 ChEMBL
A2A AA2AR Rat Adenosine A pEC50 6.41 6.67 7.47 ChEMBL
A2A AA2AR Rat Adenosine A pIC50 6.44 7.29 8.15 ChEMBL
A1 AA1R Rat Adenosine A pIC50 4.05 6.63 8.62 ChEMBL
A1 AA1R Rat Adenosine A pEC50 7.06 7.21 7.26 ChEMBL
A2B AA2BR Human Adenosine A pEC50 4.83 6.77 8.5 ChEMBL
A3 AA3R Human Adenosine A pEC50 4.98 7.37 9.93 ChEMBL
A3 AA3R Human Adenosine A pIC50 4.18 8.62 9.68 ChEMBL
A2A AA2AR Human Adenosine A pIC50 7.17 7.56 8.0 ChEMBL
A2A AA2AR Human Adenosine A pEC50 6.47 7.68 8.6 ChEMBL
A1 AA1R Human Adenosine A pEC50 5.83 8.4 9.92 ChEMBL
A1 AA1R Human Adenosine A pIC50 8.95 9.24 9.68 ChEMBL
RXFP1 RXFP1 Human Relaxin family peptide A Potency 5.9 5.9 5.9 ChEMBL
A1 AA1R Chicken Adenosine A pIC50 7.77 7.77 7.77 ChEMBL