CHEMBL4742666


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)N2Cc3ccc(O)cc3C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey HSTHLZHYPGORFI-IZFFCAOBSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 19
Rotatable bonds 33
Molecular weight (Da) 1405.8

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 8.76 8.76 8.76 ChEMBL
NTS1 NTR1 Human Neurotensin A pKi 5.33 5.33 5.33 ChEMBL
δ OPRD Human Opioid A pKi 6.98 6.98 6.98 ChEMBL
κ OPRK Human Opioid A pKi 7.65 7.65 7.65 ChEMBL
μ OPRM Human Opioid A pKi 8.78 8.78 8.78 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NTS1 NTR1 Human Neurotensin A pEC50 5.72 5.72 5.72 ChEMBL
δ OPRD Human Opioid A pEC50 6.64 6.64 6.64 ChEMBL
κ OPRK Human Opioid A pEC50 6.4 6.4 6.4 ChEMBL
μ OPRM Human Opioid A pEC50 6.03 7.19 8.34 ChEMBL