CHEMBL4745899


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)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey FCLJOJCWQWXZBU-YEJMJCSASA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 20
Rotatable bonds 36
Molecular weight (Da) 1393.8

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
NTS2 NTR2 Human Neurotensin A pKi 9.48 9.48 9.48 ChEMBL
NTS1 NTR1 Human Neurotensin A pKi 7.91 7.91 7.91 ChEMBL
δ OPRD Human Opioid A pKi 7.21 7.21 7.21 ChEMBL
κ OPRK Human Opioid A pKi 7.7 7.7 7.7 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 8.17 8.17 8.17 ChEMBL
δ OPRD Human Opioid A pEC50 6.75 6.75 6.75 ChEMBL
κ OPRK Human Opioid A pEC50 6.37 6.37 6.37 ChEMBL
μ OPRM Human Opioid A pEC50 6.45 7.32 8.19 ChEMBL