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 |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
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 |
A1 | AA1R | Rat | Adenosine | A | pKi | 8.29 | 8.29 | 8.29 | Guide to Pharmacology |
A2A | AA2AR | Rat | Adenosine | A | pKi | 8.01 | 8.01 | 8.01 | 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 |
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 |
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 |
A1 | AA1R | Chicken | Adenosine | A | pKi | 7.63 | 7.75 | 7.84 | 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 |
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 |
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 | pIC50 | 4.18 | 8.62 | 9.68 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pEC50 | 4.98 | 7.37 | 9.93 | 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 |