CGS 21680
SMILES | CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)O)nc2N |
InChIKey | PAOANWZGLPPROA-RQXXJAGISA-N |
Chemical properties
Hydrogen bond acceptors | 11 |
Hydrogen bond donors | 6 |
Rotatable bonds | 10 |
Molecular weight (Da) | 499.2 |
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 | 5.8 | 6.1 | 6.4 | Guide to Pharmacology |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.7 | 7.4 | 8.1 | Guide to Pharmacology |
A2A | AA2AR | Human | Adenosine | A | pKd | 7.7 | 7.75 | 7.8 | Guide to Pharmacology |
A2B | AA2BR | Human | Adenosine | A | pKi | 3.4 | 4.2 | 5.0 | Guide to Pharmacology |
A3 | AA3R | Human | Adenosine | A | pKi | 6.0 | 6.6 | 7.2 | Guide to Pharmacology |
A1 | AA1R | Rat | Adenosine | A | pKi | 5.74 | 5.74 | 5.74 | Guide to Pharmacology |
A3 | AA3R | Rat | Adenosine | A | pKi | 6.23 | 6.23 | 6.23 | Guide to Pharmacology |
A2A | AA2AR | Rat | Adenosine | A | pKi | 7.72 | 7.72 | 7.72 | Guide to Pharmacology |
A3 | AA3R | Rat | Adenosine | A | pKi | 6.23 | 6.23 | 6.23 | ChEMBL |
A2A | AA2AR | Rat | Adenosine | A | pKi | 7.57 | 7.8 | 7.96 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKi | 5.0 | 5.75 | 6.25 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 6.23 | 6.77 | 7.17 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKd | 6.2 | 7.61 | 8.37 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.3 | 7.39 | 7.9 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 6.42 | 6.51 | 6.54 | ChEMBL |
A2B | AA2BR | Rat | Adenosine | A | pKi | 5.0 | 5.0 | 5.0 | Guide to Pharmacology |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A1 | AA1R | Guinea pig | Adenosine | A | pEC50 | 4.61 | 4.61 | 4.61 | ChEMBL |
A2A | AA2AR | Rat | Adenosine | A | pEC50 | 6.94 | 6.94 | 6.94 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pEC50 | 7.4 | 7.4 | 7.4 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pEC50 | 6.21 | 7.11 | 8.0 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pEC50 | 4.7 | 7.57 | 8.85 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pIC50 | 7.72 | 7.72 | 7.72 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pEC50 | 5.19 | 5.75 | 6.3 | ChEMBL |