Detailed information for compound 946911

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.632 | Formula: C14H16BrClO3
  • H donors: 1 H acceptors: 2 LogP: 3.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCCC1CC(=O)c2c(O1)c(Br)cc(c2)Cl
  • InChi: 1S/C14H16BrClO3/c15-12-7-9(16)6-11-13(18)8-10(19-14(11)12)4-2-1-3-5-17/h6-7,10,17H,1-5,8H2
  • InChiKey: YMDYUBJAADQUSE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
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 brucei histone deacetylase 4 0.0099 0.2082 0.063
Leishmania major histone deacetylase, putative 0.0099 0.2082 0.063
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, putative 0.0099 0.2082 0.063
Toxoplasma gondii histone deacetylase HDAC1 0.0099 0.2082 0.6211
Loa Loa (eye worm) histone deacetylase 3 0.0088 0.1549 0.1549
Loa Loa (eye worm) histone deacetylase 0.0099 0.2082 0.2082
Schistosoma mansoni histone deacetylase hda2 0.0105 0.2385 0.0988
Trypanosoma brucei histone deacetylase 3 0.0099 0.2082 0.063
Echinococcus granulosus histone deacetylase 0.0099 0.2082 0.063
Giardia lamblia Hypothetical protein 0.0135 0.3842 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0091 0.1696 0.0173
Plasmodium falciparum histone deacetylase, putative 0.0099 0.2082 1
Loa Loa (eye worm) histone deacetylase 7A 0.0099 0.2082 0.2082
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.026 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0135 0.3842 1
Echinococcus multilocularis histone deacetylase 6 0.0099 0.2082 0.063
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 granulosus histone deacetylase 6 0.0099 0.2082 0.063
Leishmania major silent information regulator 2, putative 0.0135 0.3842 0.2713
Schistosoma mansoni chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0099 0.2082 0.063
Brugia malayi Histone deacetylase family protein 0.0099 0.2082 0.063
Echinococcus granulosus histone deacetylase 6 0.0099 0.2082 0.063
Loa Loa (eye worm) hypothetical protein 0.0062 0.0303 0.0303
Schistosoma mansoni chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Leishmania major developmentally regulated phosphoprotein-like protein 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
Schistosoma mansoni pyruvate dehydrogenase 0.0245 0.929 0.916
Echinococcus multilocularis histone deacetylase 7 0.0099 0.2082 0.063
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0135 0.3842 0.2713
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 Pyruvate dehydrogenase (lipoamide) kinase 0.026 1 1
Echinococcus multilocularis chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0135 0.3842 0.2713
Loa Loa (eye worm) hypothetical protein 0.0088 0.1549 0.1549
Echinococcus multilocularis histone deacetylase 6 0.0105 0.2385 0.0988
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 Pyruvate dehydrogenase lipoamide kinase 0.026 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0245 0.929 0.916
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0135 0.3842 0.2713
Echinococcus granulosus chromatin regulatory protein sir2 0.0135 0.3842 0.2713
Schistosoma mansoni pyruvate dehydrogenase 0.026 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0088 0.1549 0.1549
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0091 0.1696 0.1711
Plasmodium falciparum histone deacetylase 2 0.0099 0.2082 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0135 0.3842 0.2713
Echinococcus multilocularis histone deacetylase 0.0099 0.2082 0.063
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
Loa Loa (eye worm) transcriptional regulator 0.0135 0.3842 0.3842
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0091 0.1696 0.0173
Echinococcus multilocularis histone deacetylase 6 0.0099 0.2082 0.063
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0141 0.4145 1
Trypanosoma cruzi histone deacetylase, putative 0.0099 0.2082 0.063
Echinococcus granulosus histone deacetylase 7 0.0099 0.2082 0.063
Schistosoma mansoni histone deacetylase 4 5 0.0099 0.2082 0.063
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.026 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 67 % Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate at 200 uM after 1 hr by fluorescence assay ChEMBL. 25383691

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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