CHEMBL448998


SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey VUSRUVIDWSRKBU-POSUKJBFSA-N

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 10
Rotatable bonds 27
Molecular weight (Da) 1072.5

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
NK1 NK1R Rat Tachykinin A pKi 6.16 6.16 6.16 ChEMBL
μ OPRM Rat Opioid A pKi 8.74 8.74 8.74 ChEMBL
δ OPRD Human Opioid A pKi 9.36 9.36 9.36 ChEMBL
NK1 NK1R Human Tachykinin A pKi 8.49 8.49 8.49 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Rat Tachykinin A pIC50 5.6 5.6 5.6 ChEMBL
δ OPRD Mouse Opioid A pIC50 8.32 8.32 8.32 ChEMBL
μ OPRM Rat Opioid A pEC50 7.68 7.68 7.68 ChEMBL
μ OPRM Rat Opioid A pIC50 8.4 8.4 8.4 ChEMBL
δ OPRD Human Opioid A pIC50 9.1 9.1 9.1 ChEMBL
δ OPRD Human Opioid A pEC50 8.59 8.59 8.6 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 8.4 8.4 8.4 ChEMBL