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 5G53 6GDG 7XY7
Ligand site mutations A1 A2A A2B A3

Sankey plot

Compound is not listed as a drug.

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max 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
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
A2B AA2BR Mouse Adenosine A pKi 5.72 5.72 5.72 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 6.6 6.75 6.9 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 8.01 8.01 8.01 Guide to Pharmacology
A1 AA1R Mouse Adenosine A pKi 9.35 9.35 9.35 ChEMBL
A2B AA2BR Rat Adenosine A pKi 5.58 5.58 5.58 ChEMBL
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
A3 AA3R Rat Adenosine A pKi 6.38 6.97 7.31 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
A1 AA1R Chicken Adenosine A pKi 7.63 7.75 7.84 PDSP Ki database
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 Human Adenosine A pKi 7.85 8.27 8.7 PDSP Ki database
A3 AA3R Human Adenosine A pKi 5.0 6.86 8.21 PDSP Ki database
A2A AA2AR Human Adenosine A pKi 7.7 7.7 7.7 PDSP Ki database
A1 AA1R Rat Adenosine A pKi 7.06 7.92 8.29 PDSP Ki database
A2A AA2AR Rat Adenosine A pKi 8.01 8.06 8.11 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 5.72 6.25 6.58 PDSP Ki database
A3 AA3R Rat Adenosine A pKi 6.58 6.58 6.58 PDSP Ki database
A1 AA1R Rat Adenosine A pKi 8.29 8.29 8.29 Guide to Pharmacology
oxoglutarate OXGR1 Rat Oxoglutarate A pKi 7.43 7.5 7.57 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Chicken Adenosine A pIC50 7.77 7.77 7.77 ChEMBL
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 pEC50 6.47 7.68 8.6 ChEMBL
A2A AA2AR Human Adenosine A pIC50 7.17 7.56 8.0 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