CHEMBL538131


SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=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 BLKHBPBPTMODSH-RAWAAWEYSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 15
Rotatable bonds 32
Molecular weight (Da) 1342.6

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 Rat Tachykinin A pKi 7.64 7.64 7.64 ChEMBL
NK1 NK1R Human Tachykinin A pKi 8.74 8.74 8.74 ChEMBL
μ OPRM Rat Opioid A pKi 5.47 5.47 5.47 ChEMBL
δ OPRD Human Opioid A pKi 7.44 7.44 7.44 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Rat Tachykinin A pIC50 7.14 7.14 7.14 ChEMBL
δ OPRD Mouse Opioid A pIC50 7.75 7.75 7.75 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 8.38 8.38 8.38 ChEMBL
μ OPRM Rat Opioid A pEC50 6.42 6.42 6.42 ChEMBL
μ OPRM Rat Opioid A pIC50 5.15 5.15 5.15 ChEMBL
δ OPRD Human Opioid A pEC50 7.29 7.42 7.56 ChEMBL
δ OPRD Human Opioid A pIC50 7.12 7.12 7.12 ChEMBL