CHEMBL5687007


SMILES CCCCN(CCCC)C(=O)CN1[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey JOFNRKXHKKTQIC-SGNDLWITSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 15
Molecular weight (Da) 532.4

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
ETB EDNRB Rabbit Endothelin A pKd 4.57 4.57 4.57 ChEMBL
ETA EDNRA Rat Endothelin A pKd 8.29 8.29 8.29 ChEMBL
ETB EDNRB Human Endothelin A pKi 4.89 4.89 4.89 ChEMBL
ETA EDNRA Human Endothelin A pKi 9.34 9.34 9.34 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Pig Endothelin A pIC50 4.78 4.78 4.78 ChEMBL
ETA EDNRA Rat Endothelin A pIC50 9.23 9.24 9.25 ChEMBL
ETB EDNRB Human Endothelin A pIC50 4.81 4.81 4.81 ChEMBL
ETA EDNRA Human Endothelin A pIC50 8.52 8.91 9.31 ChEMBL