Detailed information for compound 1847482

Basic information

Technical information
  • TDR Targets ID: 1847482
  • Name: (2S)-2-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-2- amino-5-(diaminomethylideneamino)pentanoyl]am ino]-5-(diaminomethylideneamino)pentanoyl]pyr rolidine-2-carbonyl]amino]-6-(4-hydroxyphenyl )-4-oxo-2-(phenylmethyl)hexanoyl]amino]-4-met hylpentanoic acid
  • MW: 850.019 | Formula: C42H63N11O8
  • H donors: 10 H acceptors: 8 LogP: -1.22 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](Cc1ccccc1)CC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)C
  • InChi: 1S/C42H63N11O8/c1-25(2)21-33(40(60)61)52-36(56)28(22-26-9-4-3-5-10-26)24-35(55)32(23-27-14-16-29(54)17-15-27)51-38(58)34-13-8-20-53(34)39(59)31(12-7-19-49-42(46)47)50-37(57)30(43)11-6-18-48-41(44)45/h3-5,9-10,14-17,25,28,30-34,54H,6-8,11-13,18-24,43H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t28-,30-,31-,32-,33-,34-/m0/s1
  • InChiKey: XITHLWPPLFKPTF-TZEHAJJTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(4-hydroxyphenyl)-4-oxo-2-(phenylmethyl)hexanoyl]amino]-4-methyl-pentanoic acid
  • (2S)-2-[[(2S,5S)-5-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-1-oxopentyl]amino]-5-guanidino-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-6-(4-hydroxyphenyl)-1,4-dioxo-2-(phenylmethyl)hexyl]amino]-4-methylpentanoic acid
  • (2S)-2-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(benzyl)-6-(4-hydroxyphenyl)-4-keto-hexanoyl]amino]-4-methyl-valeric acid
  • (2S)-2-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]carbonylamino]-6-(4-hydroxyphenyl)-4-oxo-2-(phenylmethyl)hexanoyl]amino]-4-methyl-pentanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neurotensin receptor 1 Starlite/ChEMBL 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurotensin receptor 1   424 aa 344 aa 22.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurotensin receptor 1   424 aa 399 aa 22.1 %
Echinococcus granulosus g protein coupled receptor Neurotensin receptor 1   424 aa 407 aa 18.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Neurotensin receptor 1   424 aa 417 aa 24.0 %
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 %
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
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0559 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0559 1 0.5
Echinococcus granulosus lysosomal protective protein 0.0559 1 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0559 1 0.5
Echinococcus multilocularis lysosomal protective protein 0.0559 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0559 1 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0559 1 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0559 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0559 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0559 1 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0559 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0559 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0559 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0559 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer ChEMBL. 7699693
IC50 (binding) = 1200 nM IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer ChEMBL. 7699693
Relative potency (binding) = 0.8 Relative potency at neurotensin receptor compared to neurotensin (NT8-13) ChEMBL. 7699693
Relative potency (binding) = 66.6 Relative potency at neurotensin receptor compared to neurotensin (NT8-13) ChEMBL. 7699693

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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