Detailed information for compound 1793254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.542 | Formula: C26H21N5O3S
  • H donors: 1 H acceptors: 2 LogP: 4.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)CSc1nc2ccccc2c2n1nc(c1ccccc1)c(=O)n2
  • InChi: 1S/C26H21N5O3S/c1-34-19-13-11-17(12-14-19)15-27-22(32)16-35-26-28-21-10-6-5-9-20(21)24-29-25(33)23(30-31(24)26)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,32)
  • InChiKey: UWMKZKWCMZHDTF-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
Trichomonas vaginalis histone deacetylase, putative 0.0374 1 0.5
Brugia malayi Histone deacetylase family protein 0.0262 0.6544 0.6544
Trichomonas vaginalis histone deacetylase, putative 0.0374 1 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0374 1 1
Echinococcus multilocularis histone deacetylase 7 0.0262 0.6544 0.4913
Trypanosoma cruzi histone deacetylase 1, putative 0.0374 1 1
Echinococcus granulosus histone deacetylase 6 0.0262 0.6544 0.4913
Schistosoma mansoni histone deacetylase 0.0374 1 1
Trypanosoma brucei histone deacetylase 4 0.0262 0.6544 0.4913
Trypanosoma cruzi histone deacetylase, putative 0.0262 0.6544 0.4913
Echinococcus granulosus histone deacetylase 0.0262 0.6544 0.4913
Echinococcus multilocularis histone deacetylase 6 0.0268 0.6727 0.5182
Loa Loa (eye worm) hypothetical protein 0.0153 0.3207 0.3207
Schistosoma mansoni histone deacetylase hda2 0.0268 0.6727 0.5182
Echinococcus multilocularis histone deacetylase 1 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Brugia malayi Histone deacetylase 1 0.0374 1 1
Toxoplasma gondii histone deacetylase HDAC1 0.0262 0.6544 0.4913
Trichomonas vaginalis histone deacetylase, putative 0.0374 1 0.5
Plasmodium vivax histone deacetylase, putative 0.0262 0.6544 0.4913
Echinococcus granulosus histone deacetylase 6 0.0268 0.6727 0.5182
Leishmania major histone deacetylase, putative 0.0374 1 1
Echinococcus granulosus histone deacetylase 3 0.0374 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0374 1 0.5
Onchocerca volvulus Histone deacetylase 10 homolog 0.0153 0.3207 0.5
Brugia malayi Histone deacetylase family protein 0.0262 0.6544 0.6544
Echinococcus multilocularis histone deacetylase 0.0262 0.6544 0.4913
Trypanosoma cruzi histone deacetylase 1, putative 0.0374 1 1
Echinococcus granulosus histone deacetylase 7 0.0262 0.6544 0.4913
Loa Loa (eye worm) histone deacetylase 1 0.0374 1 1
Schistosoma mansoni histone deacetylase 0.0374 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0374 1 1
Trypanosoma brucei histone deacetylase 3 0.0262 0.6544 0.4913
Echinococcus granulosus histone deacetylase 1 0.0374 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0374 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.2043 0.2043
Entamoeba histolytica histone deacetylase, putative 0.0374 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0374 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0374 1 0.5
Echinococcus multilocularis histone deacetylase 6 0.0262 0.6544 0.4913
Echinococcus granulosus histone deacetylase 6 0.0262 0.6544 0.4913
Trypanosoma brucei histone deacetylase 1 0.0374 1 1
Trypanosoma brucei histone deacetylase, putative 0.0262 0.6544 0.4913
Trypanosoma cruzi histone deacetylase, putative 0.0262 0.6544 0.4913
Brugia malayi histone deacetylase 1 (HD1) 0.0374 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0262 0.6544 0.4913
Plasmodium vivax histone deacetylase 1, putative 0.0374 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0374 1 1
Brugia malayi histone deacetylase 11 0.0153 0.3207 0.3207
Loa Loa (eye worm) histone deacetylase 11 0.0153 0.3207 0.3207
Plasmodium falciparum histone deacetylase 1 0.0374 1 1
Echinococcus multilocularis histone deacetylase 6 0.0262 0.6544 0.4913
Echinococcus multilocularis histone deacetylase 3 0.0374 1 1
Leishmania major histone deacetylase, putative 0.0374 1 1
Plasmodium vivax histone deacetylase 2, putative 0.0262 0.6544 0.4913
Trichomonas vaginalis histone deacetylase, putative 0.0374 1 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0262 0.6544 0.4913
Trichomonas vaginalis histone deacetylase, putative 0.0374 1 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0262 0.6544 0.6544
Loa Loa (eye worm) hypothetical protein 0.0109 0.1861 0.1861
Loa Loa (eye worm) histone deacetylase 0.0262 0.6544 0.6544
Giardia lamblia Histone deacetylase 0.0374 1 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0262 0.6544 0.4913

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 78.69 % Cytotoxicity against Homo sapiens (human) MOLT4 cells assessed as cell growth at 10 uM after 48 hr by SRB assay relative to control ChEMBL. No reference

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

No literature references available for this target.

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