CHEMBL98063
SMILES | CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN=[N+]=[N-])N1 |
InChIKey | OVMVWTGSJYRVPV-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 8 |
Hydrogen bond donors | 3 |
Rotatable bonds | 16 |
Molecular weight (Da) | 692.3 |
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 |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.01 | 7.01 | 7.01 | ChEMBL |
α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.51 | 6.51 | 6.51 | ChEMBL |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.64 | 6.64 | 6.64 | ChEMBL |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.65 | 6.65 | 6.65 | ChEMBL |
α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.48 | 8.48 | 8.48 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.33 | 6.33 | 6.33 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |