WB 4101


SMILES COc1cccc(c1OCCNCC1COc2c(O1)cccc2)OC
InChIKey GYSZUJHYXCZAKI-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Molecular weight (Da) 345.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Ligand site mutations α1A α1B α2A

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α1A ADA1A Human Adrenoceptors A pKi 9.0 9.4 9.8 Guide to Pharmacology
α1B ADA1B Human Adrenoceptors A pKi 7.4 8.2 9.0 Guide to Pharmacology
α1D ADA1D Human Adrenoceptors A pKi 8.6 9.1 9.6 Guide to Pharmacology
α2A ADA2A Human Adrenoceptors A pKi 7.6 8.25 8.9 Guide to Pharmacology
α2C ADA2C Human Adrenoceptors A pKi 8.2 8.8 9.4 Guide to Pharmacology
α1A ADA1A Rat Adrenoceptors A pKi 9.5 9.85 10.2 Guide to Pharmacology
α2A ADA2A Rat Adrenoceptors A pKi 7.34 7.34 7.34 ChEMBL
α2A ADA2A Rat Adrenoceptors A pKd 6.59 6.59 6.59 ChEMBL
α1A ADA1A Bovine Adrenoceptors A pKi 9.21 9.3 9.46 ChEMBL
D3 DRD3 Rat Dopamine A pKi 6.97 6.97 6.97 ChEMBL
α1B ADA1B Rat Adrenoceptors A pKi 7.59 7.84 8.1 ChEMBL
α1B ADA1B Rat Adrenoceptors A pKd 8.16 8.2 8.21 ChEMBL
α1B ADA1B Human Adrenoceptors A pKi 7.24 8.14 10.42 ChEMBL
α1A ADA1A Rat Adrenoceptors A pKi 8.89 9.5 10.1 ChEMBL
α1A ADA1A Rat Adrenoceptors A pKd 9.18 9.37 9.51 ChEMBL
α1D ADA1D Human Adrenoceptors A pKi 9.1 9.3 9.6 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 7.55 7.55 7.55 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 9.1 9.1 9.1 ChEMBL
D2 DRD2 Rat Dopamine A pKi 6.91 6.91 6.91 ChEMBL
α1A ADA1A Human Adrenoceptors A pKi 9.37 9.45 9.8 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 8.14 8.36 8.57 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 8.46 8.46 8.46 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 8.68 8.68 8.68 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 6.8 7.6 8.4 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α1A ADA1A Human Adrenoceptors A pIC50 9.0 9.0 9.0 ChEMBL