Detailed information for compound 1551801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 714.867 | Formula: C37H55FN6O7
  • H donors: 6 H acceptors: 6 LogP: 2.88 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)Nc1cccc(c1)N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)F)NC(=O)OC(C)(C)C
  • InChi: 1S/C37H55FN6O7/c1-8-24(4)31(33(46)41-30(34(47)48)20-23(2)3)43-35(49)44(22-25-15-17-26(38)18-16-25)28-13-11-12-27(21-28)40-32(45)29(14-9-10-19-39)42-36(50)51-37(5,6)7/h11-13,15-18,21,23-24,29-31H,8-10,14,19-20,22,39H2,1-7H3,(H,40,45)(H,41,46)(H,42,50)(H,43,49)(H,47,48)/t24-,29-,30-,31-/m0/s1
  • InChiKey: JORDGPSSWUCKKY-XTPLGNKUSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neurotensin receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurotensin receptor 1   424 aa 399 aa 22.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurotensin receptor 1   424 aa 344 aa 22.7 %
Echinococcus granulosus g protein coupled receptor Neurotensin receptor 1   424 aa 407 aa 18.2 %
Echinococcus multilocularis g protein coupled receptor Neurotensin receptor 1   424 aa 407 aa 17.7 %
Onchocerca volvulus Neurotensin receptor 1   424 aa 420 aa 23.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Neurotensin receptor 1   424 aa 417 aa 24.0 %
Onchocerca volvulus Neurotensin receptor 1   424 aa 457 aa 21.4 %
Echinococcus multilocularis neuropeptides capa receptor Neurotensin receptor 1   424 aa 420 aa 23.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.013 0.222 0.6833
Echinococcus multilocularis Dipeptidyl peptidase 9 0.013 0.222 0.222
Brugia malayi prolyl oligopeptidase family protein 0.0361 0.8259 0.8259
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.013 0.222 0.6833
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.013 0.222 0.7781
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0155 0.2853 0.2853
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0114 0.1784 1
Onchocerca volvulus Peroxidase homolog 0.0428 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0361 0.8259 0.8259
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0428 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0078 0.0854 0.5
Onchocerca volvulus 0.0428 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.013 0.222 0.6833
Brugia malayi Peroxidasin 0.0428 1 1
Onchocerca volvulus Peroxidasin homolog 0.0428 1 1
Onchocerca volvulus Dual oxidase homolog 0.0428 1 1
Echinococcus multilocularis prolyl endopeptidase 0.0155 0.2853 0.2853
Loa Loa (eye worm) hypothetical protein 0.0089 0.1151 0.1151
Loa Loa (eye worm) animal heme peroxidase 0.0428 1 1
Onchocerca volvulus 0.0428 1 1
Trypanosoma cruzi prolyl endopeptidase 0.0155 0.2853 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.013 0.222 0.222
Toxoplasma gondii prolyl endopeptidase 0.0155 0.2853 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0931 0.0931
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0361 0.8259 0.8259
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0081 0.0931 0.0931
Schistosoma mansoni peroxidasin 0.0428 1 1
Brugia malayi Animal haem peroxidase family protein 0.0428 1 1
Brugia malayi prolyl oligopeptidase family protein 0.013 0.222 0.222
Giardia lamblia High cysteine protein 0.0045 0 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Echinococcus granulosus peroxidasin 0.0428 1 1
Brugia malayi Animal haem peroxidase family protein 0.0428 1 1
Brugia malayi hypothetical protein 0.0089 0.1151 0.1151
Onchocerca volvulus 0.0081 0.0931 0.0931
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0428 1 1
Echinococcus granulosus prolyl endopeptidase 0.0155 0.2853 0.2853
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0081 0.0931 0.0931
Loa Loa (eye worm) animal heme peroxidase 0.0428 1 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0155 0.2853 0.2853
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.013 0.222 0.222
Brugia malayi Animal haem peroxidase family protein 0.0428 1 1
Echinococcus multilocularis peroxidasin 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0361 0.8259 0.8259
Brugia malayi Cation transporter family protein 0.0081 0.0931 0.0931
Loa Loa (eye worm) hypothetical protein 0.0081 0.0931 0.0931
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.013 0.222 0.6833
Schistosoma mansoni peroxidasin 0.0428 1 1
Brugia malayi Animal haem peroxidase family protein 0.0428 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.013 0.222 0.6833
Brugia malayi Blistered cuticle protein 3 0.0428 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0428 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0361 0.8259 0.8259
Onchocerca volvulus 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0785 0.0785
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0078 0.0854 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0155 0.2853 0.2853
Onchocerca volvulus Peroxidasin homolog 0.0428 1 1
Onchocerca volvulus 0.0081 0.0931 0.0931
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0361 0.8259 0.8259
Loa Loa (eye worm) hypothetical protein 0.0155 0.2853 0.2853
Onchocerca volvulus 0.0081 0.0931 0.0931
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0155 0.2853 0.2853
Brugia malayi Animal haem peroxidase family protein 0.0428 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0155 0.2853 1
Trypanosoma brucei prolyl endopeptidase 0.0155 0.2853 1
Onchocerca volvulus Peroxidase homolog 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.89 uM Tested for binding affinity against Neurotensin receptor ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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