Detailed information for compound 1623303

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 268.696 | Formula: C12H13ClN2O3
  • H donors: 2 H acceptors: 3 LogP: 0.8 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H]1CCC(=O)N1Cc1ccccc1Cl
  • InChi: 1S/C12H13ClN2O3/c13-9-4-2-1-3-8(9)7-15-10(12(17)14-18)5-6-11(15)16/h1-4,10,18H,5-7H2,(H,14,17)/t10-/m1/s1
  • InChiKey: DBVRYQPCZBWOIA-SNVBAGLBSA-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
Brugia malayi Histone deacetylase family protein 0.0079 0.8692 1
Toxoplasma gondii histone deacetylase HDAC1 0.0079 0.8692 1
Trypanosoma brucei histone deacetylase 3 0.0079 0.8692 1
Echinococcus multilocularis histone deacetylase 6 0.0079 0.8692 0.8203
Echinococcus multilocularis histone deacetylase 6 0.0079 0.8692 0.8203
Echinococcus multilocularis histone deacetylase 6 0.0086 1 1
Leishmania major histone deacetylase, putative 0.0079 0.8692 1
Echinococcus multilocularis histone deacetylase 7 0.0079 0.8692 0.8203
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.005 0.2723 0.5
Echinococcus granulosus histone deacetylase 6 0.0079 0.8692 0.8203
Loa Loa (eye worm) hypothetical protein 0.005 0.2723 0.3133
Schistosoma mansoni histone deacetylase 4 5 0.0079 0.8692 0.8203
Trichomonas vaginalis histone deacetylase, putative 0.005 0.2723 0.5
Plasmodium falciparum histone deacetylase, putative 0.0079 0.8692 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.005 0.2723 0.5
Loa Loa (eye worm) histone deacetylase 11 0.005 0.2723 0.3133
Entamoeba histolytica histone deacetylase, putative 0.005 0.2723 0.5
Trypanosoma brucei histone deacetylase 4 0.0079 0.8692 1
Trichomonas vaginalis histone deacetylase, putative 0.005 0.2723 0.5
Brugia malayi Histone deacetylase family protein 0.0079 0.8692 1
Trypanosoma cruzi histone deacetylase, putative 0.0079 0.8692 1
Trypanosoma cruzi histone deacetylase, putative 0.0079 0.8692 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.005 0.2723 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0079 0.8692 0.8203
Trichomonas vaginalis histone deacetylase, putative 0.005 0.2723 0.5
Echinococcus multilocularis histone deacetylase 0.0079 0.8692 0.8203
Echinococcus granulosus histone deacetylase 0.0079 0.8692 0.8203
Plasmodium falciparum histone deacetylase 2 0.0079 0.8692 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.005 0.2723 0.5
Schistosoma mansoni histone deacetylase hda2 0.0086 1 1
Echinococcus granulosus histone deacetylase 7 0.0079 0.8692 0.8203
Trichomonas vaginalis histone deacetylase, putative 0.005 0.2723 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.2723 0.3133
Trypanosoma cruzi histone deacetylase, putative 0.0079 0.8692 1
Loa Loa (eye worm) histone deacetylase 0.0079 0.8692 1
Leishmania major histone deacetylase, putative 0.0079 0.8692 1
Loa Loa (eye worm) histone deacetylase 1 0.005 0.2723 0.3133
Trypanosoma brucei histone deacetylase, putative 0.0079 0.8692 1
Loa Loa (eye worm) histone deacetylase 7A 0.0079 0.8692 1
Plasmodium vivax histone deacetylase 2, putative 0.0079 0.8692 1
Trichomonas vaginalis histone deacetylase, putative 0.005 0.2723 0.5
Trichomonas vaginalis histone deacetylase, putative 0.005 0.2723 0.5
Plasmodium vivax histone deacetylase, putative 0.0079 0.8692 1
Echinococcus granulosus histone deacetylase 6 0.0079 0.8692 0.8203
Loa Loa (eye worm) histone deacetylase 3 0.005 0.2723 0.3133
Giardia lamblia Histone deacetylase 0.005 0.2723 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 500 uM Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984
IC50 (binding) > 500 uM Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984

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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