rolofylline
SMILES | CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CC3CC2CC(C1)C3 |
InChIKey | PJBFVWGQFLYWCB-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 5 |
Hydrogen bond donors | 1 |
Rotatable bonds | 5 |
Molecular weight (Da) | 356.2 |
Drug properties
Molecular type | Small molecule |
Physiological/Surrogate | Surrogate |
Approved drug | Yes |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A1 | AA1R | Human | Adenosine | A | pKi | 8.1 | 8.62 | 9.14 | Guide to Pharmacology |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.2 | 6.58 | 6.97 | Guide to Pharmacology |
A2B | AA2BR | Human | Adenosine | A | pKi | 6.53 | 6.53 | 6.53 | Guide to Pharmacology |
A3 | AA3R | Human | Adenosine | A | pKi | 5.36 | 5.36 | 5.36 | Guide to Pharmacology |
A1 | AA1R | Rat | Adenosine | A | pKi | 7.9 | 8.81 | 9.72 | Guide to Pharmacology |
A2A | AA2AR | Rat | Adenosine | A | pKi | 6.29 | 6.36 | 6.42 | Guide to Pharmacology |
A2A | AA2AR | Guinea pig | Adenosine | A | pKi | 6.64 | 6.64 | 6.64 | ChEMBL |
A1 | AA1R | Mouse | Adenosine | A | pKi | 9.84 | 9.84 | 9.84 | ChEMBL |
A1 | AA1R | Guinea pig | Adenosine | A | pKi | 8.89 | 8.92 | 8.96 | ChEMBL |
A1 | AA1R | Bovine | Adenosine | A | pKi | 9.72 | 9.72 | 9.72 | ChEMBL |
A2A | AA2AR | Rat | Adenosine | A | pKi | 6.42 | 6.59 | 6.77 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKi | 7.9 | 9.19 | 9.72 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pKi | 6.53 | 6.55 | 6.57 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 5.36 | 5.36 | 5.36 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.97 | 6.97 | 6.97 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKd | 6.88 | 7.17 | 7.46 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 8.89 | 9.17 | 9.53 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKd | 7.94 | 7.94 | 7.94 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |