vismodegib


SMILES O=C(c1ccc(cc1Cl)S(=O)(=O)C)Nc1ccc(c(c1)c1ccccn1)Cl
InChIKey BPQMGSKTAYIVFO-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Molecular weight (Da) 420.0

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 5L7I

Sankey plot

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
SMO SMO Human Frizzled F pKi 7.79 7.79 7.79 Guide to Pharmacology
SMO SMO Human Frizzled F pKi 7.79 7.85 7.91 ChEMBL
SMO SMO Human Frizzled F pKd 7.01 7.01 7.01 ChEMBL
SMO SMO Human Frizzled F pKi 8.11 8.11 8.11 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
SMO SMO Mouse Frizzled F pIC50 6.4 7.7 8.82 ChEMBL
SMO SMO Mouse Frizzled F pEC50 8.33 8.52 8.7 ChEMBL
SMO SMO Human Frizzled F pIC50 7.13 8.0 9.4 ChEMBL
SMO SMO Human Frizzled F pEC50 8.52 8.61 8.7 ChEMBL
SMO SMO Mouse Frizzled F pIC50 8.08 8.08 8.08 Drug Central