CHEMBL4776986


SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c(C)cc(O)cc2C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey ZKKFRVBNBSGHFM-XRAYOBHWSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 20
Rotatable bonds 37
Molecular weight (Da) 1435.8

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
NTS1 NTR1 Human Neurotensin A pKi 8.4 8.4 8.4 ChEMBL
δ OPRD Human Opioid A pKi 7.0 7.0 7.0 ChEMBL
κ OPRK Human Opioid A pKi 7.55 7.55 7.55 ChEMBL
μ OPRM Human Opioid A pKi 8.76 8.76 8.76 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NTS1 NTR1 Human Neurotensin A pEC50 9.07 9.07 9.07 ChEMBL
δ OPRD Human Opioid A pEC50 6.52 6.52 6.52 ChEMBL
κ OPRK Human Opioid A pEC50 6.8 6.8 6.8 ChEMBL
μ OPRM Human Opioid A pEC50 5.97 6.75 7.54 ChEMBL