CHEMBL72037


SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey MXLGWPUNPPHJQC-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 13
Hydrogen bond donors 2
Rotatable bonds 13
Molecular weight (Da) 665.2

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
ETB EDNRB Rat Endothelin A pKd 6.0 6.8 7.6 ChEMBL
ETA EDNRA Rat Endothelin A pKd 9.3 9.3 9.3 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Human Endothelin A pIC50 8.3 8.3 8.3 ChEMBL
ETA EDNRA Human Endothelin A pIC50 9.15 9.34 9.52 ChEMBL