CHEMBL1214025


SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey PVNAJCHBKOKIIB-BHXQQXLMSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 10
Rotatable bonds 18
Molecular weight (Da) 1266.5

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
NK2 NK2R Rat Tachykinin A pKi 8.35 8.35 8.35 ChEMBL
NK1 NK1R Human Tachykinin A pKi 9.74 9.74 9.74 ChEMBL
δ OPRD Human Opioid A pKi 7.42 7.42 7.42 ChEMBL
μ OPRM Rat Opioid A pKi 5.68 5.68 5.68 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK2 NK2R Rat Tachykinin A pIC50 7.74 7.74 7.74 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 9.38 9.38 9.38 ChEMBL
δ OPRD Human Opioid A pEC50 6.92 6.93 6.94 ChEMBL
δ OPRD Human Opioid A pIC50 7.14 7.14 7.14 ChEMBL
δ OPRD Mouse Opioid A pIC50 6.89 6.89 6.89 ChEMBL
μ OPRM Rat Opioid A pEC50 6.87 6.88 6.89 ChEMBL
μ OPRM Rat Opioid A pIC50 5.38 5.38 5.38 ChEMBL