MRS3558
SMILES | CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)Cl |
InChIKey | GAYWHRPOIWFKIF-DDDALXFXSA-N |
Chemical properties
Hydrogen bond acceptors | 8 |
Hydrogen bond donors | 4 |
Rotatable bonds | 5 |
Molecular weight (Da) | 462.1 |
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 | 6.59 | 6.59 | 6.59 | Guide to Pharmacology |
A2A | AA2AR | Human | Adenosine | A | pKi | 5.63 | 5.63 | 5.63 | Guide to Pharmacology |
A2B | AA2BR | Human | Adenosine | A | pKi | 5.0 | 5.0 | 5.0 | Guide to Pharmacology |
A1 | AA1R | Rat | Adenosine | A | pKi | 6.98 | 6.98 | 6.98 | Guide to Pharmacology |
A3 | AA3R | Mouse | Adenosine | A | pKi | 8.83 | 8.83 | 8.83 | Guide to Pharmacology |
A2A | AA2AR | Mouse | Adenosine | A | pKi | 4.98 | 4.98 | 4.98 | Guide to Pharmacology |
A3 | AA3R | Rat | Adenosine | A | pKi | 9.0 | 9.0 | 9.0 | Guide to Pharmacology |
A1 | AA1R | Mouse | Adenosine | A | pKi | 7.8 | 7.8 | 7.8 | Guide to Pharmacology |
A2A | AA2AR | Rat | Adenosine | A | pKi | 5.97 | 5.97 | 5.97 | Guide to Pharmacology |
A2A | AA2AR | Mouse | Adenosine | A | pKi | 4.98 | 4.98 | 4.98 | ChEMBL |
A3 | AA3R | Mouse | Adenosine | A | pKi | 8.83 | 8.83 | 8.83 | ChEMBL |
A3 | AA3R | Rat | Adenosine | A | pKi | 9.0 | 9.0 | 9.0 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 9.54 | 9.54 | 9.54 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pKi | 5.64 | 5.64 | 5.64 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 6.58 | 6.58 | 6.58 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 9.54 | 9.54 | 9.54 | Guide to Pharmacology |
A1 | AA1R | Mouse | Adenosine | A | pKi | 7.82 | 7.82 | 7.82 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 5.49 | 5.49 | 5.49 | ChEMBL |