Detailed information for compound 321135

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.324 | Formula: C16H18N2O6
  • H donors: 3 H acceptors: 4 LogP: 0.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(CC1O)n1cc(COc2ccccc2)c(=O)[nH]c1=O
  • InChi: 1S/C16H18N2O6/c19-8-13-12(20)6-14(24-13)18-7-10(15(21)17-16(18)22)9-23-11-4-2-1-3-5-11/h1-5,7,12-14,19-20H,6,8-9H2,(H,17,21,22)
  • InChiKey: UTDQXTCQFGAADS-UHFFFAOYSA-N  


Substructure search Similarity search

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 histone deacetylase 0.0332 0.9263 0.923
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0429 0.0463
Schistosoma mansoni hypothetical protein 0.0038 0.0706 0.0289
Trypanosoma brucei histone deacetylase 4 0.0229 0.6252 0.5767
Brugia malayi Histone deacetylase 1 0.0332 0.9263 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4875 0.5262
Schistosoma mansoni histone deacetylase hda2 0.0229 0.6252 0.6084
Echinococcus granulosus adenosine deaminase 0.0269 0.7423 0.8014
Trypanosoma cruzi histone deacetylase 1, putative 0.0332 0.9263 1
Echinococcus multilocularis histone deacetylase 3 0.0332 0.9263 1
Trypanosoma cruzi histone deacetylase, putative 0.0229 0.6252 0.5767
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0125 0.3244 0.154
Loa Loa (eye worm) histone deacetylase 1 0.0332 0.9263 1
Leishmania major histone deacetylase, putative 0.0332 0.9263 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0414 0.0447
Entamoeba histolytica histone deacetylase, putative 0.0332 0.9263 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.3495 0.3773
Toxoplasma gondii histone deacetylase HDAC5 0.0095 0.2357 0.0292
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0125 0.3244 0.154
Entamoeba histolytica AMP deaminase, putative 0.0088 0.2148 0.1686
Echinococcus granulosus histone deacetylase 0.0229 0.6252 0.6749
Echinococcus multilocularis histone deacetylase 6 0.0229 0.6252 0.6749
Schistosoma mansoni histone deacetylase 4 5 0.0229 0.6252 0.6084
Leishmania major histone deacetylase, putative 0.0229 0.6252 0.5767
Leishmania major histone deacetylase, putative 0.0332 0.9263 1
Echinococcus granulosus lamin dm0 0.0028 0.0429 0.0463
Trypanosoma brucei histone deacetylase 2 0.0095 0.2357 0.0292
Schistosoma mansoni AMP deaminase 0.0088 0.2148 0.1797
Loa Loa (eye worm) AMP deaminase 0.0088 0.2148 0.2319
Plasmodium falciparum adenosine deaminase 0.0269 0.7423 0.7414
Trichomonas vaginalis adenosine deaminase, putative 0.0269 0.7423 0.784
Loa Loa (eye worm) hypothetical protein 0.0088 0.2148 0.2319
Toxoplasma gondii histone deacetylase HDAC2 0.0332 0.9263 1
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.9263 1
Trichomonas vaginalis adenosine deaminase, putative 0.0269 0.7423 0.784
Brugia malayi histone deacetylase 1 (HD1) 0.0332 0.9263 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.2357 0.2544
Trypanosoma cruzi histone deacetylase, putative 0.0229 0.6252 0.5767
Plasmodium falciparum histone deacetylase, putative 0.0229 0.6252 0.5767
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0125 0.3244 0.2935
Echinococcus granulosus adenosylhomocysteinase 0.0125 0.3244 0.3502
Echinococcus multilocularis histone deacetylase 6 0.0229 0.6252 0.6749
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.9263 1
Entamoeba histolytica AMP deaminase, putative 0.0088 0.2148 0.1686
Brugia malayi Histone deacetylase family protein 0.0229 0.6252 0.6733
Schistosoma mansoni adenosine deaminase 0.0269 0.7423 0.7308
Loa Loa (eye worm) histone deacetylase 3 0.0332 0.9263 1
Toxoplasma gondii histone deacetylase HDAC4 0.0095 0.2357 0.0292
Treponema pallidum adenosine deaminase 0.0269 0.7423 0.5
Schistosoma mansoni hypothetical protein 0.0179 0.4808 0.4576
Plasmodium vivax histone deacetylase, putative 0.0229 0.6252 0.5767
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0125 0.3244 0.154
Trypanosoma brucei histone deacetylase 1 0.0332 0.9263 1
Schistosoma mansoni adenosylhomocysteinase 0.0078 0.1855 0.149
Schistosoma mansoni adenosylhomocysteinase 0.0078 0.1855 0.149
Schistosoma mansoni adenosylhomocysteinase 0.0078 0.1855 0.149
Brugia malayi Histone deacetylase family protein 0.0229 0.6252 0.6733
Trypanosoma brucei histone deacetylase 3 0.0229 0.6252 0.5767
Plasmodium falciparum histone deacetylase 2 0.0229 0.6252 0.5767
Plasmodium vivax histone deacetylase, putative 0.0095 0.2357 0.0292
Echinococcus multilocularis musashi 0.0028 0.0429 0.0463
Schistosoma mansoni histone deacetylase hda2 0.0095 0.2357 0.2014
Plasmodium falciparum adenosylhomocysteinase 0.0125 0.3244 0.154
Echinococcus granulosus histone deacetylase 8 0.0095 0.2357 0.2544
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0269 0.7423 1
Onchocerca volvulus 0.0088 0.2148 0.2459
Echinococcus multilocularis histone deacetylase 1 0.0332 0.9263 1
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.9263 1
Echinococcus multilocularis AMP deaminase 2 0.0088 0.2148 0.2319
Schistosoma mansoni histone deacetylase 0.0332 0.9263 0.923
Brugia malayi histone deacetylase 11 0.0095 0.2357 0.2508
Loa Loa (eye worm) hypothetical protein 0.0332 0.9263 1
Loa Loa (eye worm) hypothetical protein 0.0269 0.7423 0.8014
Toxoplasma gondii adenosylhomocysteinase, putative 0.0125 0.3244 0.154
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0269 0.7423 0.7414
Echinococcus granulosus AMP deaminase 2 0.0088 0.2148 0.2319
Onchocerca volvulus Histone deacetylase 10 homolog 0.0095 0.2357 0.2756
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0706 0.0762
Trypanosoma cruzi histone deacetylase, putative 0.0095 0.2357 0.0292
Echinococcus granulosus histone deacetylase 7 0.0229 0.6252 0.6749
Plasmodium vivax histone deacetylase 1, putative 0.0332 0.9263 1
Echinococcus multilocularis lamin 0.0028 0.0429 0.0463
Schistosoma mansoni hypothetical protein 0.0179 0.4808 0.4576
Entamoeba histolytica adenosine deaminase, putative 0.0269 0.7423 0.785
Echinococcus granulosus histone deacetylase 6 0.0229 0.6252 0.6749
Brugia malayi histone deacetylase 3 (HD3) 0.0332 0.9263 1
Toxoplasma gondii histone deacetylase HDAC3 0.0332 0.9263 1
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.9263 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.3495 0.3773
Schistosoma mansoni histone deacetylase 4 5 0.0229 0.6252 0.6084
Toxoplasma gondii histone deacetylase HDAC1 0.0229 0.6252 0.5767
Brugia malayi intermediate filament protein 0.0028 0.0429 0.0417
Leishmania major adenine aminohydrolase 0.0269 0.7423 0.7414
Brugia malayi hypothetical protein 0.0038 0.0706 0.0718
Leishmania major S-adenosylhomocysteine hydrolase 0.0125 0.3244 0.154
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0332 0.9263 1
Schistosoma mansoni hypothetical protein 0.0055 0.119 0.0795
Brugia malayi Adenosine/AMP deaminase family protein 0.0269 0.7423 0.8004
Loa Loa (eye worm) hypothetical protein 0.0028 0.0429 0.0463
Echinococcus multilocularis histone deacetylase 8 0.0095 0.2357 0.2544
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0269 0.7423 1
Giardia lamblia Histone deacetylase 0.0332 0.9263 0.5
Plasmodium falciparum histone deacetylase 1 0.0332 0.9263 1
Echinococcus granulosus histone deacetylase 6 0.0229 0.6252 0.6749
Schistosoma mansoni adenosine deaminase-related 0.0269 0.7423 0.7308
Echinococcus multilocularis histone deacetylase 7 0.0229 0.6252 0.6749
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0332 0.9263 1
Leishmania major histone deacetylase, putative 0.0229 0.6252 0.5767
Schistosoma mansoni histone deacetylase 1 2 3 0.0095 0.2357 0.2014
Loa Loa (eye worm) hypothetical protein 0.0181 0.4875 0.5262
Trypanosoma cruzi histone deacetylase 1, putative 0.0332 0.9263 1
Entamoeba histolytica adenosylhomocysteinase, putative 0.0125 0.3244 0.2966
Schistosoma mansoni adenosylhomocysteinase 0.0078 0.1855 0.149
Echinococcus granulosus histone deacetylase 1 0.0332 0.9263 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0044 0.0048
Echinococcus granulosus histone deacetylase 3 0.0332 0.9263 1
Echinococcus multilocularis adenosine deaminase 0.0269 0.7423 0.8014
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.9263 1
Echinococcus multilocularis geminin 0.0179 0.4808 0.5191
Echinococcus multilocularis histone deacetylase 0.0229 0.6252 0.6749
Loa Loa (eye worm) hypothetical protein 0.0181 0.4875 0.5262
Schistosoma mansoni adenosylhomocysteinase 0.0125 0.3244 0.2941
Entamoeba histolytica adenosine deaminase, putative 0.0269 0.7423 0.785
Loa Loa (eye worm) histone deacetylase 7A 0.0229 0.6252 0.6749
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0125 0.3244 0.2935
Loa Loa (eye worm) histone deacetylase 0.0229 0.6252 0.6749
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0269 0.7423 0.7414
Echinococcus granulosus lamin 0.0028 0.0429 0.0463
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.9263 1
Echinococcus multilocularis adenosylhomocysteinase 0.0125 0.3244 0.3502
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0332 0.9263 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0429 0.0417
Echinococcus multilocularis lamin dm0 0.0028 0.0429 0.0463
Brugia malayi adenosine monophosphate deaminase 0.0088 0.2148 0.2283
Mycobacterium ulcerans adenosine deaminase 0.0269 0.7423 1
Trypanosoma cruzi histone deacetylase, putative 0.0095 0.2357 0.0292
Plasmodium vivax histone deacetylase 2, putative 0.0229 0.6252 0.5767
Echinococcus granulosus geminin 0.0179 0.4808 0.5191
Loa Loa (eye worm) histone deacetylase 11 0.0095 0.2357 0.2544
Brugia malayi Adenosylhomocysteinase 0.0125 0.3244 0.3471
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0706 0.0762
Echinococcus granulosus intermediate filament protein 0.0028 0.0429 0.0463
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0125 0.3244 0.154
Echinococcus multilocularis histone deacetylase 6 0.0229 0.6252 0.6749
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0429 0.0463
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0125 0.3244 0.154
Loa Loa (eye worm) hypothetical protein 0.0181 0.4875 0.5262
Trypanosoma brucei histone deacetylase, putative 0.0229 0.6252 0.5767
Echinococcus granulosus histone deacetylase 6 0.0229 0.6252 0.6749
Onchocerca volvulus AMP deaminase 2 homolog 0.0088 0.2148 0.2459
Onchocerca volvulus Adenosine deaminase homolog 0.0269 0.7423 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0706 0.0289
Trypanosoma cruzi histone deacetylase, putative 0.0229 0.6252 0.5767
Loa Loa (eye worm) adenosylhomocysteinase 0.0125 0.3244 0.3502
Plasmodium vivax adenosine deaminase, putative 0.0269 0.7423 0.7414

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 200 uM Inhibitory concentration of the compound against HeLa cell proliferation after 72 hours of incubation ChEMBL. 15582414

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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