CHEMBL4597941


SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey JXJJYLQAYDJIJE-NEBHRYSKSA-N

Chemical properties

Hydrogen bond acceptors 18
Hydrogen bond donors 16
Rotatable bonds 44
Molecular weight (Da) 1596.8

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 8.4 8.4 8.4 ChEMBL
NTS1 NTR1 Human Neurotensin A pKd 8.2 8.34 8.42 ChEMBL
NTS1 NTR1 Human Neurotensin A pKi 8.86 8.87 8.88 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NTS1 NTR1 Human Neurotensin A pEC50 8.23 8.8 9.38 ChEMBL