CHEMBL611924


SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey ATLZVWRXMUZKNV-RBYRPSCESA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 10
Rotatable bonds 18
Molecular weight (Da) 1210.4

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 6.25 6.25 6.25 ChEMBL
NK1 NK1R Human Tachykinin A pKi 8.43 8.43 8.43 ChEMBL
μ OPRM Rat Opioid A pKi 6.7 6.7 6.7 ChEMBL
δ OPRD Human Opioid A pKi 8.3 8.3 8.3 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Rat Tachykinin A pIC50 5.75 5.75 5.75 ChEMBL
δ OPRD Mouse Opioid A pIC50 7.14 7.14 7.14 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 8.14 8.14 8.14 ChEMBL
μ OPRM Rat Opioid A pEC50 6.92 6.92 6.93 ChEMBL
μ OPRM Rat Opioid A pIC50 6.37 6.37 6.37 ChEMBL
δ OPRD Human Opioid A pEC50 7.29 7.29 7.29 ChEMBL
δ OPRD Human Opioid A pIC50 7.65 7.65 7.65 ChEMBL