CHEMBL1766204


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)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey KTIXRTOVKASTTK-VQFZVEARSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 10
Rotatable bonds 27
Molecular weight (Da) 1218.6

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 10.12 10.12 10.12 ChEMBL
μ OPRM Rat Opioid A pKi 8.92 8.92 8.92 ChEMBL
δ OPRD Human Opioid A pKi 7.96 7.96 7.96 ChEMBL
NK1 NK1R Rat Tachykinin A pKi 7.89 7.89 7.89 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Human Tachykinin A pIC50 9.78 9.78 9.78 ChEMBL
μ OPRM Rat Opioid A pEC50 9.24 9.24 9.24 ChEMBL
μ OPRM Rat Opioid A pIC50 8.6 8.6 8.6 ChEMBL
δ OPRD Human Opioid A pEC50 9.9 9.95 10.0 ChEMBL
δ OPRD Human Opioid A pIC50 7.62 7.62 7.62 ChEMBL
δ OPRD Mouse Opioid A pIC50 8.64 8.64 8.64 ChEMBL
NK1 NK1R Rat Tachykinin A pIC50 7.28 7.28 7.28 ChEMBL