MRS1754
SMILES | CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C#N |
InChIKey | AJBBEYXFRYFVNM-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 8 |
Hydrogen bond donors | 2 |
Rotatable bonds | 9 |
Molecular weight (Da) | 486.2 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A1 | AA1R | Human | Adenosine | A | pKi | 6.39 | 6.39 | 6.39 | Guide to Pharmacology |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.3 | 6.3 | 6.3 | Guide to Pharmacology |
A2B | AA2BR | Human | Adenosine | A | pKi | 8.8 | 8.8 | 8.8 | Guide to Pharmacology |
A2B | AA2BR | Human | Adenosine | A | pKd | 9.8 | 9.8 | 9.8 | Guide to Pharmacology |
A3 | AA3R | Human | Adenosine | A | pKi | 6.24 | 6.24 | 6.24 | Guide to Pharmacology |
A1 | AA1R | Rat | Adenosine | A | pKi | 7.77 | 7.77 | 7.77 | Guide to Pharmacology |
A2B | AA2BR | Mouse | Adenosine | A | pKi | 8.47 | 8.47 | 8.47 | Guide to Pharmacology |
A2A | AA2AR | Rat | Adenosine | A | pKi | 6.21 | 6.21 | 6.21 | Guide to Pharmacology |
A2B | AA2BR | Mouse | Adenosine | A | pKi | 8.47 | 8.49 | 8.51 | ChEMBL |
A1 | AA1R | Mouse | Adenosine | A | pKi | 8.84 | 8.84 | 8.84 | ChEMBL |
A2B | AA2BR | Rat | Adenosine | A | pKi | 7.89 | 7.89 | 7.89 | ChEMBL |
A2A | AA2AR | Rat | Adenosine | A | pKi | 6.21 | 6.21 | 6.21 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKi | 7.78 | 7.78 | 7.78 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pKi | 7.98 | 8.66 | 8.72 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pKd | 8.95 | 8.95 | 8.95 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 6.24 | 6.24 | 6.24 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 6.29 | 6.57 | 8.71 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKd | 7.25 | 7.25 | 7.25 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 6.39 | 6.42 | 6.68 | ChEMBL |
A2B | AA2BR | Rat | Adenosine | A | pKi | 7.78 | 7.83 | 7.89 | Guide to Pharmacology |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 7.55 | 7.55 | 7.55 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pIC50 | 7.5 | 7.5 | 7.5 | ChEMBL |
A2B | AA2BR | Human | Adenosine | A | pEC50 | 7.63 | 7.63 | 7.63 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pIC50 | 6.0 | 6.0 | 6.0 | ChEMBL |
NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 7.5 | 7.5 | 7.5 | ChEMBL |