CHEMBL4798887


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](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 CQDUQLAFKFLQTQ-QRURJPQPSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 20
Rotatable bonds 36
Molecular weight (Da) 1421.8

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 10.52 10.52 10.52 ChEMBL
NTS1 NTR1 Human Neurotensin A pKi 9.11 9.11 9.11 ChEMBL
δ OPRD Human Opioid A pKi 6.8 6.8 6.8 ChEMBL
κ OPRK Human Opioid A pKi 6.99 6.99 6.99 ChEMBL
μ OPRM Human Opioid A pKi 8.96 8.96 8.96 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NTS1 NTR1 Human Neurotensin A pEC50 8.89 8.89 8.89 ChEMBL
δ OPRD Human Opioid A pEC50 6.5 6.5 6.5 ChEMBL
κ OPRK Human Opioid A pEC50 6.38 6.38 6.38 ChEMBL
μ OPRM Human Opioid A pEC50 5.94 6.99 8.04 ChEMBL