Detailed information for compound 1681998

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 331.633 | Formula: C14H16BrClO2
  • H donors: 0 H acceptors: 1 LogP: 5.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC[C@H]1CC(=O)c2c(O1)c(Br)cc(c2)Cl
  • InChi: 1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3/t10-/m0/s1
  • InChiKey: OWGWQXYERIAGRG-JTQLQIEISA-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 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
Loa Loa (eye worm) transcriptional regulator 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 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 major silent information regulator 2, putative 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
Trichomonas vaginalis chromatin regulatory protein sir2, putative 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
Brugia malayi transcriptional regulator, Sir2 family protein 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
Trypanosoma cruzi 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
Trypanosoma brucei Silent information regulator 2 related protein 1 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
Giardia lamblia Hypothetical protein Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania infantum silent information regulator 2, putative 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
Trypanosoma congolense silent information regulator 2 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
Leishmania braziliensis NAD-dependent 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
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
Echinococcus granulosus chromatin regulatory protein sir2 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Leishmania major silent information regulator 2, putative 0.0135 0.3842 0.2713
Trypanosoma cruzi histone deacetylase, putative 0.0099 0.2082 0.063
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0135 0.3842 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0135 0.3842 0.2713
Echinococcus multilocularis histone deacetylase 6 0.0099 0.2082 0.063
Echinococcus granulosus histone deacetylase 6 0.0099 0.2082 0.063
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.026 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0135 0.3842 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0091 0.1696 0.0173
Giardia lamblia Hypothetical protein 0.0135 0.3842 1
Plasmodium falciparum histone deacetylase, putative 0.0099 0.2082 1
Loa Loa (eye worm) histone deacetylase 7A 0.0099 0.2082 0.2082
Trypanosoma brucei histone deacetylase 3 0.0099 0.2082 0.063
Echinococcus granulosus histone deacetylase 0.0099 0.2082 0.063
Loa Loa (eye worm) histone deacetylase 3 0.0088 0.1549 0.1549
Toxoplasma gondii histone deacetylase HDAC1 0.0099 0.2082 0.6211
Schistosoma mansoni histone deacetylase hda2 0.0105 0.2385 0.0988
Loa Loa (eye worm) histone deacetylase 0.0099 0.2082 0.2082
Leishmania major histone deacetylase, putative 0.0099 0.2082 0.063
Echinococcus granulosus histone deacetylase 6 0.0105 0.2385 0.0988
Plasmodium vivax histone deacetylase 2, putative 0.0099 0.2082 1
Trypanosoma brucei histone deacetylase 4 0.0099 0.2082 0.063
Leishmania major histone deacetylase, putative 0.0099 0.2082 0.063
Trypanosoma brucei histone deacetylase, putative 0.0099 0.2082 0.063
Schistosoma mansoni chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0135 0.3842 0.2713
Trypanosoma cruzi histone deacetylase, putative 0.0099 0.2082 0.063
Echinococcus granulosus histone deacetylase 7 0.0099 0.2082 0.063
Echinococcus multilocularis histone deacetylase 6 0.0099 0.2082 0.063
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0141 0.4145 1
Schistosoma mansoni histone deacetylase 4 5 0.0099 0.2082 0.063
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.026 1 1
Echinococcus multilocularis histone deacetylase 0.0099 0.2082 0.063
Brugia malayi transcriptional regulator, Sir2 family protein 0.0135 0.3842 0.2713
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0091 0.1696 0.1711
Plasmodium falciparum histone deacetylase 2 0.0099 0.2082 1
Plasmodium vivax histone deacetylase, putative 0.0099 0.2082 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0105 0.2406 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0091 0.1696 0.0173
Loa Loa (eye worm) transcriptional regulator 0.0135 0.3842 0.3842
Loa Loa (eye worm) histone deacetylase 1 0.0088 0.1549 0.1549
Echinococcus granulosus chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Schistosoma mansoni pyruvate dehydrogenase 0.026 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.026 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0245 0.929 0.916
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0091 0.1696 0.0173
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0135 0.3842 0.8832
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0135 0.3842 0.2713
Echinococcus multilocularis chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Loa Loa (eye worm) hypothetical protein 0.0088 0.1549 0.1549
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0135 0.3842 0.2713
Echinococcus multilocularis histone deacetylase 6 0.0105 0.2385 0.0988
Trypanosoma cruzi histone deacetylase, putative 0.0099 0.2082 0.063
Schistosoma mansoni histone deacetylase 4 5 0.0099 0.2082 0.063
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0135 0.3842 0.2713
Schistosoma mansoni pyruvate dehydrogenase 0.0245 0.929 0.916
Echinococcus multilocularis histone deacetylase 7 0.0099 0.2082 0.063
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.026 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.026 1 1
Brugia malayi Histone deacetylase family protein 0.0099 0.2082 0.063
Leishmania major developmentally regulated phosphoprotein-like protein 0.026 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Brugia malayi Histone deacetylase family protein 0.0099 0.2082 0.063
Loa Loa (eye worm) hypothetical protein 0.0062 0.0303 0.0303
Echinococcus granulosus histone deacetylase 6 0.0099 0.2082 0.063

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 uM Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay ChEMBL. 22746324
IC50 (binding) = 1.5 uM Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay ChEMBL. 25383691
IC50 (binding) > 200 uM Inhibition of His-tagged SIRT3 (unknown origin) using KI179 as substrate after 1 hr by spectrophotometric analysis ChEMBL. 23570514
IC50 (binding) > 200 uM Inhibition of GST-tagged SIRT1 (unknown origin) using KI177 as substrate after 1 hr by spectrophotometric analysis ChEMBL. 23570514
Inhibition (binding) < 10 % Inhibition of recombinant GST-tagged SIRT1 preincubated at 200 uM for 5 mins measured after 1hr by Fluor de Lys-based fluorescence assay ChEMBL. 22746324
Inhibition (binding) < 10 % Inhibition of recombinant His-tagged SIRT3 preincubated at 200 uM for 5 mins measured after 1hr by Fluor de Lys-based fluorescence assay ChEMBL. 22746324
Inhibition (binding) = 91 % Inhibition of human recombinant GST-tagged SIRT2 preincubated at 200 uM for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay ChEMBL. 22746324

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

3 literature references were collected for this gene.

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