Detailed information for compound 229395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 832.065 | Formula: C41H71N10O8+
  • H donors: 9 H acceptors: 8 LogP: 0.33 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)NC(=O)[C@H](CCCC[N+](C)(C)C)N)N)C
  • InChi: 1S/C41H70N10O8/c1-8-26(4)34(38(56)47-32(40(58)59)23-25(2)3)48-36(54)31(24-27-16-18-28(52)19-17-27)46-37(55)33-15-12-21-50(33)39(57)30(43)14-11-20-45-41(44)49-35(53)29(42)13-9-10-22-51(5,6)7/h16-19,25-26,29-34H,8-15,20-24,42-43H2,1-7H3,(H7-,44,45,46,47,48,49,52,53,54,55,56,58,59)/p+1/t26-,29-,30-,31-,32-,33-,34-/m0/s1
  • InChiKey: MNPDUJGZIRLSLW-CIYBFAGOSA-O  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neurotensin receptor 2 Starlite/ChEMBL References
Homo sapiens sortilin 1 Starlite/ChEMBL References
Homo sapiens neurotensin receptor 1 (high affinity) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Babesia bovis sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Candida albicans receptor for sorting of vacuolar proteins Get druggable targets OG5_128036 All targets in OG5_128036
Echinococcus multilocularis sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Cryptosporidium parvum putative sortilin, SMART_VSP10 domain, possible signal peptide Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium knowlesi sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Schistosoma mansoni sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium falciparum sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium yoelii putative membrane glycoprotein yil173w precursor Get druggable targets OG5_128036 All targets in OG5_128036
Theileria parva sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium berghei sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Toxoplasma gondii sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Echinococcus granulosus sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Cryptosporidium hominis sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Neospora caninum sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Candida albicans receptor for sorting of vacuolar proteins Get druggable targets OG5_128036 All targets in OG5_128036
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii sortilin, putative 0.0084 1 0.5
Plasmodium vivax sortilin, putative 0.0084 1 0.5
Schistosoma mansoni sortilin 0.0059 0 0.5
Echinococcus multilocularis sortilin 0.0084 1 0.5
Plasmodium falciparum sortilin 0.0084 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 nM Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1 ChEMBL. 12954066
IC50 (binding) = 1.6 nM Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1 ChEMBL. 12954066
IC50 (binding) = 3.2 nM Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 2 ChEMBL. 12954066
IC50 (binding) = 3.2 nM Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 2 ChEMBL. 12954066
IC50 (binding) = 3500 nM Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 3 ChEMBL. 12954066
IC50 (binding) = 3500 nM Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 3 ChEMBL. 12954066
T1/2 (ADMET) = 128 min Plasma half life of the compound was determined in rat serum ChEMBL. 12954066

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

1 literature reference was collected for this gene.

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