Detailed information for compound 1687803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.434 | Formula: C20H18N2O3S
  • H donors: 1 H acceptors: 2 LogP: 3.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1C(=S)NC(=O)/C(=C\c2ccc(cc2)OCc2ccccc2)/C1=O
  • InChi: 1S/C20H18N2O3S/c1-2-22-19(24)17(18(23)21-20(22)26)12-14-8-10-16(11-9-14)25-13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,21,23,26)/b17-12+
  • InChiKey: HZAXPAVWXGQQOJ-SFQUDFHCSA-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 5 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
Entamoeba histolytica Sir2 family transcriptional regulator, putative Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127825 All targets in OG5_127825
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
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
Trypanosoma congolense silent information regulator 2 Get druggable targets OG5_127826 All targets in OG5_127826
Entamoeba histolytica Sir2 family transcriptional regulator, putative Get druggable targets OG5_127825 All targets in OG5_127825
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Loa Loa (eye worm) transcriptional regulator Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania donovani Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) Get druggable targets OG5_127825 All targets in OG5_127825
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma brucei gambiense silent information regulator 2,NAD-dependent SIR2 Get druggable targets OG5_127826 All targets in OG5_127826
Giardia lamblia Transcriptional regulator, Sir2 family Get druggable targets OG5_127825 All targets in OG5_127825
Echinococcus multilocularis chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Mycobacterium ulcerans NAD-dependent deacetylase Get druggable targets OG5_127825 All targets in OG5_127825
Candida albicans similar to archaebacterial Sir2 family protein Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania mexicana NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma cruzi Silent information regulator 2 related protein 1 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
Plasmodium vivax NAD-dependent deacetylase, putative Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania infantum NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Candida albicans similar to archaebacterial Sir2 family protein Get druggable targets OG5_127825 All targets in OG5_127825
Schistosoma japonicum ko:K01463 sirtuin 5 (silent mating type information regulation 2 homolog) 5 [EC:3.5.1.-], putative Get druggable targets OG5_127825 All targets in OG5_127825
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania infantum silent information regulator 2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma brucei Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma brucei gambiense NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma cruzi Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Toxoplasma gondii histone deacetylase SIR2 Get druggable targets OG5_127825 All targets in OG5_127825
Trypanosoma congolense Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Brugia malayi transcriptional regulator, Sir2 family protein Get druggable targets OG5_127826 All targets in OG5_127826
Plasmodium yoelii transcriptional regulatory protein, Sir2 family Get druggable targets OG5_127825 All targets in OG5_127825
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania braziliensis NAD-dependent SIR2, 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
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_127825 All targets in OG5_127825
Trypanosoma brucei Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma cruzi Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
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
Leishmania braziliensis NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe Get druggable targets OG5_127825 All targets in OG5_127825
Leishmania donovani Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Plasmodium knowlesi transcriptional regulatory protein sir2 homologue, putative Get druggable targets OG5_127825 All targets in OG5_127825
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127825 All targets in OG5_127825
Plasmodium berghei transcriptional regulatory protein sir2a Get druggable targets OG5_127825 All targets in OG5_127825
Echinococcus granulosus chromatin regulatory protein sir2 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
Giardia lamblia Hypothetical protein Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma cruzi Silent information regulator 2 related protein 3 Get druggable targets OG5_127825 All targets in OG5_127825
Plasmodium falciparum transcriptional regulatory protein sir2a Get druggable targets OG5_127825 All targets in OG5_127825
Neospora caninum NAD-dependent deacetylase, putative Get druggable targets OG5_127825 All targets in OG5_127825
Entamoeba histolytica Sir2 family transcriptional regulator, putative Get druggable targets OG5_127826 All targets in OG5_127826
Mycobacterium tuberculosis Transcriptional regulatory protein Get druggable targets OG5_127825 All targets in OG5_127825

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 5 292 aa 272 aa 29.0 %
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
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0154 1 1
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0154 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0154 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0154 1 1
Leishmania major silent information regulator 2, putative 0.0154 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0154 1 0.5
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0154 1 1
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.0042 0 0.5
Giardia lamblia Hypothetical protein 0.0154 1 1
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0082 0.3545 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0154 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0154 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0154 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0082 0.3545 0.5
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0082 0.3545 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0154 1 0.5
Echinococcus granulosus chromatin regulatory protein sir2 0.0154 1 0.5
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0154 1 1
Toxoplasma gondii histone deacetylase SIR2 0.0082 0.3545 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0154 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0082 0.3545 0.5
Echinococcus multilocularis chromatin regulatory protein sir2 0.0154 1 0.5
Loa Loa (eye worm) transcriptional regulator 0.0154 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12.9 uM Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay ChEMBL. 24900427
IC50 (binding) = 14.4 uM Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay ChEMBL. 24900427
IC50 (binding) = 53.2 uM Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay ChEMBL. 24900427
Inhibition (binding) = 25 % Inhibition of recombinant SIRT3 using ZMAL substrate at 50 uM after 4 hrs by homogeneous fluorescence assay ChEMBL. 24900427

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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