CHEMBL4744531


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)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey PTMFVPFXWDUXJR-QRURJPQPSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 16
Rotatable bonds 36
Molecular weight (Da) 1337.8

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 9.54 9.54 9.54 ChEMBL
NTS1 NTR1 Human Neurotensin A pKi 8.64 8.64 8.64 ChEMBL
δ OPRD Human Opioid A pKi 6.67 6.67 6.67 ChEMBL
κ OPRK Human Opioid A pKi 6.7 6.7 6.7 ChEMBL
μ OPRM Human Opioid A pKi 8.31 8.31 8.31 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NTS1 NTR1 Human Neurotensin A pEC50 9.59 9.59 9.59 ChEMBL
δ OPRD Human Opioid A pEC50 5.88 5.88 5.88 ChEMBL
κ OPRK Human Opioid A pEC50 5.78 5.78 5.78 ChEMBL
μ OPRM Human Opioid A pEC50 5.61 6.4 7.19 ChEMBL