Detailed information for compound 2095296

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 612.783 | Formula: C31H44N6O5S
  • H donors: 6 H acceptors: 5 LogP: 1.86 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCCNC(=O)C)CCCCNC(=S)C)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C31H44N6O5S/c1-20(38)33-16-8-6-12-26(29(32)40)36-30(41)27(13-7-9-17-34-22(3)43)37-31(42)28(35-21(2)39)19-23-14-15-24-10-4-5-11-25(24)18-23/h4-5,10-11,14-15,18,26-28H,6-9,12-13,16-17,19H2,1-3H3,(H2,32,40)(H,33,38)(H,34,43)(H,35,39)(H,36,41)(H,37,42)/t26-,27-,28-/m0/s1
  • InChiKey: OUJMTYSEKPPLQM-KCHLEUMXSA-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
Homo sapiens sirtuin 1 Starlite/ChEMBL References
Homo sapiens sirtuin 3 Starlite/ChEMBL References
Homo sapiens sirtuin 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi NAD-dependent deacetylase SIRT1 Get druggable targets OG5_129944 All targets in OG5_129944
Candida albicans likely SIR2 family histone deacetylase similar to S. cerevisiae HST2 (YPL015C) involved in telomeric chromatin silencing Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_129944 All targets in OG5_129944
Trypanosoma brucei Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129944 All targets in OG5_129944
Entamoeba histolytica Sir2 family transcriptional regulator, putative Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania donovani Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Entamoeba histolytica Sir2 family transcriptional regulator, putative Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma japonicum ko:K01463 sirtuin (silent mating type information regulation 2 homolog) 2 [EC:3.5.1.-], putative Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus granulosus chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma cruzi Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Candida albicans one of two genes similar to S. cerevisiae SIR2 (YDL042C) NAD+-dependent histone deacetylase Get druggable targets OG5_129944 All targets in OG5_129944
Loa Loa (eye worm) transcriptional regulator Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma japonicum expressed protein Get druggable targets OG5_129944 All targets in OG5_129944
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 Get druggable targets OG5_129944 All targets in OG5_129944
Leishmania infantum silent information regulator 2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Brugia malayi transcriptional regulator, Sir2 family protein Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus multilocularis chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Candida albicans one of two genes similar to S. cerevisiae SIR2 (YDL042C) NAD+-dependent histone deacetylase Get druggable targets OG5_129944 All targets in OG5_129944
Trypanosoma brucei gambiense silent information regulator 2,NAD-dependent SIR2 Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_129944 All targets in OG5_129944
Giardia lamblia Hypothetical protein Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 Get druggable targets OG5_129944 All targets in OG5_129944
Trypanosoma cruzi Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_129944 All targets in OG5_129944
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129944 All targets in OG5_129944
Leishmania braziliensis NAD-dependent SIR2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania major silent information regulator 2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania mexicana silent information regulator 2, putative,NAD-dependent SIR2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_129944 All targets in OG5_129944
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma japonicum ko:K01463 sirtuin 1 (silent mating type information regulation 2, homolog) 1 [EC:3.5.1.-], putative Get druggable targets OG5_129944 All targets in OG5_129944
Trypanosoma congolense silent information regulator 2 Get druggable targets OG5_127826 All targets in OG5_127826
Giardia lamblia NAD-dependent histone deacetylase Sir2 Get druggable targets OG5_129944 All targets in OG5_129944
Candida albicans likely SIR2 family histone deacetylase similar to S. cerevisiae HST2 (YPL015C) involved in telomeric chromatin silencing Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_129944 All targets in OG5_129944

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei SIR2-like protein 4, putative sirtuin 3 257 aa 247 aa 28.7 %
Plasmodium falciparum transcriptional regulatory protein sir2a sirtuin 2 234 aa 207 aa 26.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus chromatin regulatory protein sir2 0.0289 1 1
Leishmania major silent information regulator 2, putative 0.0289 1 0.5
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0289 1 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0289 1 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.3774 0.3774
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0289 1 1
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0289 1 0.5
Loa Loa (eye worm) transcriptional regulator 0.0289 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0289 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0289 1 1
Giardia lamblia Hypothetical protein 0.0289 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0289 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0289 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0289 1 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0289 1 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0289 1 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.0289 1 1
Echinococcus multilocularis chromatin regulatory protein sir2 0.0289 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.29 uM Inhibition of human His6-tagged SIRT3 after 10 mins by Dixon plot analysis in presence of beta-NAD ChEMBL. 26220157
IC50 (binding) = 12 uM Inhibition of human His6-tagged SIRT2 after 12 mins by Dixon plot analysis in presence of beta-NAD ChEMBL. 26220157
IC50 (binding) = 12.57 uM Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by Dixon plot analysis in presence of beta-NAD ChEMBL. 26220157

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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