8-cyclopentyltheophylline
SMILES | Cn1c2nc([nH]c2c(=O)n(c1=O)C)C1CCCC1 |
InChIKey | SCVHFRLUNIOSGI-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 5 |
Hydrogen bond donors | 1 |
Rotatable bonds | 1 |
Molecular weight (Da) | 248.1 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Ligand site mutations | A1 |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A1 | AA1R | Human | Adenosine | A | pKi | 7.5 | 7.75 | 8.0 | Guide to Pharmacology |
A1 | AA1R | Bovine | Adenosine | A | pKi | 9.3 | 9.3 | 9.3 | ChEMBL |
A1 | AA1R | Guinea pig | Adenosine | A | pKi | 7.58 | 7.58 | 7.58 | PDSP Ki database |
A1 | AA1R | Bovine | Adenosine | A | pKi | 8.85 | 8.85 | 8.85 | PDSP Ki database |
A1 | I3LEN5 | Pig | Adenosine | A | pKi | 8.35 | 8.35 | 8.35 | PDSP Ki database |
A1 | W5NSY2 | Sheep | Adenosine | A | pKi | 8.54 | 8.54 | 8.54 | PDSP Ki database |
A3 | AA3R | Human | Adenosine | A | pKi | 5.89 | 5.89 | 5.89 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKi | 8.19 | 8.25 | 8.37 | PDSP Ki database |
A1 | AA1R | Rat | Adenosine | A | pKi | 7.62 | 8.22 | 9.34 | ChEMBL |
A1 | AA1R | Guinea pig | Adenosine | A | pKi | 7.02 | 7.02 | 7.02 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 4.55 | 4.55 | 4.55 | ChEMBL |