PSB-0788
SMILES | CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)Cl |
InChIKey | JQZJACVYMPKVDS-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 7 |
Hydrogen bond donors | 2 |
Rotatable bonds | 7 |
Molecular weight (Da) | 542.2 |
Drug properties
Molecular type | Small molecule |
Physiological/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2B | AA2BR | Human | Adenosine | A | pKi | 9.4 | 9.4 | 9.4 | Guide to Pharmacology |
A2A | AA2AR | Rat | Adenosine | A | pKi | 5.76 | 5.76 | 5.76 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pKi | 9.41 | 9.41 | 9.41 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.48 | 6.48 | 6.48 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 5.65 | 5.65 | 5.65 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 5.65 | 5.65 | 5.65 | PDSP Ki database |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.48 | 6.48 | 6.48 | PDSP Ki database |
A2B | AA2BR | Human | Adenosine | A | pKi | 9.41 | 9.41 | 9.41 | PDSP Ki database |
A3 | AA3R | Human | Adenosine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
A1 | AA1R | Rat | Adenosine | A | pKi | 6.41 | 6.41 | 6.41 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2B | AA2BR | Human | Adenosine | A | pIC50 | 8.44 | 8.44 | 8.44 | ChEMBL |