CHEMBL4749016


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](CCCCN)CC(=O)N[C@@H](CCCCN)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 IKZZJCSTDBFLBU-ANITWDKYSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 16
Rotatable bonds 37
Molecular weight (Da) 1379.8

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
NTS2 NTR2 Human Neurotensin A pKi 9.49 9.49 9.49 ChEMBL
NTS1 NTR1 Human Neurotensin A pKi 7.82 7.82 7.82 ChEMBL
δ OPRD Human Opioid A pKi 7.31 7.31 7.31 ChEMBL
κ OPRK Human Opioid A pKi 6.68 6.68 6.68 ChEMBL
μ OPRM Human Opioid A pKi 8.15 8.15 8.15 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NTS1 NTR1 Human Neurotensin A pEC50 8.74 8.74 8.74 ChEMBL
δ OPRD Human Opioid A pEC50 6.61 6.61 6.61 ChEMBL
κ OPRK Human Opioid A pEC50 6.62 6.62 6.62 ChEMBL
μ OPRM Human Opioid A pEC50 5.52 6.35 7.18 ChEMBL