CHEMBL4594723


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)NCCOCCOCCNC(=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 QEOCQEJKPWTPDS-BRJQHLINSA-N

Chemical properties

Hydrogen bond acceptors 20
Hydrogen bond donors 16
Rotatable bonds 48
Molecular weight (Da) 1656.8

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 8.46 8.46 8.46 ChEMBL
NTS1 NTR1 Human Neurotensin A pKd 7.59 7.88 8.17 ChEMBL
NTS1 NTR1 Human Neurotensin A pKi 8.7 8.75 8.81 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NTS1 NTR1 Human Neurotensin A pEC50 9.43 9.43 9.43 ChEMBL