CHEMBL1766205


SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey TURPYQHVJSEIHN-BAZFYLPPSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 9
Rotatable bonds 27
Molecular weight (Da) 1232.6

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
NK1 NK1R Human Tachykinin A pKi 9.68 9.68 9.68 ChEMBL
δ OPRD Human Opioid A pKi 9.34 9.34 9.34 ChEMBL
μ OPRM Rat Opioid A pKi 8.74 8.74 8.74 ChEMBL
NK1 NK1R Rat Tachykinin A pKi 7.96 7.96 7.96 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Human Tachykinin A pIC50 9.33 9.33 9.33 ChEMBL
δ OPRD Human Opioid A pEC50 8.15 8.39 8.64 ChEMBL
δ OPRD Human Opioid A pIC50 9.01 9.01 9.01 ChEMBL
δ OPRD Mouse Opioid A pIC50 7.85 7.85 7.85 ChEMBL
μ OPRM Rat Opioid A pEC50 8.1 8.1 8.1 ChEMBL
μ OPRM Rat Opioid A pIC50 8.48 8.48 8.48 ChEMBL
NK1 NK1R Rat Tachykinin A pIC50 7.51 7.51 7.51 ChEMBL