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 | pKi | 8.7 | 8.75 | 8.81 | ChEMBL |
NTS1 | NTR1 | Human | Neurotensin | A | pKd | 7.59 | 7.88 | 8.17 | 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 |