CHEMBL100045


SMILES CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1
InChIKey YLUGVAMRGOIDDQ-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 13
Molecular weight (Da) 637.3

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
α1B ADA1B Human Adrenoceptors A pKi 6.72 6.72 6.72 ChEMBL
α1D ADA1D Human Adrenoceptors A pKi 6.14 6.14 6.14 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 6.54 6.54 6.54 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 6.29 6.29 6.29 ChEMBL
α1A ADA1A Human Adrenoceptors A pKi 7.71 7.71 7.71 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 6.24 6.24 6.24 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database