Detailed information for compound 1944119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.206 | Formula: C12H11Cl2N3OS
  • H donors: 1 H acceptors: 1 LogP: 3.86 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N/C(=N\N=C(\c2ccc(c(c2)Cl)Cl)/C)/SC1C
  • InChi: 1S/C12H11Cl2N3OS/c1-6(8-3-4-9(13)10(14)5-8)16-17-12-15-11(18)7(2)19-12/h3-5,7H,1-2H3,(H,15,17,18)/b16-6+
  • InChiKey: UGBFUAPFNNQZMI-OMCISZLKSA-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
Brugia malayi Doublecortin family protein 0.0019 0.0143 0.0243
Onchocerca volvulus 0.0026 0.0339 1
Echinococcus granulosus intermediate filament protein 0.0026 0.0339 0.0434
Mycobacterium tuberculosis Probable aminotransferase 0.016 0.4152 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.016 0.4152 1
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0143 0.0243
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0023 0.0254 0.0432
Brugia malayi hypothetical protein 0.0019 0.0143 0.0243
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0221 0.5885 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0113 0.2805 0.5875
Echinococcus multilocularis musashi 0.0026 0.0339 0.0434
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0764 0.137
Brugia malayi hypothetical protein 0.0019 0.0143 0.0243
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0764 1
Mycobacterium ulcerans hypothetical protein 0.016 0.4152 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0037 0.0667 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0023 0.0254 0.0246
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0138 0.3536 0.749
Loa Loa (eye worm) hypothetical protein 0.0025 0.0326 0.0554
Echinococcus multilocularis Aminotransferase class III 0.0023 0.0254 0.0246
Schistosoma mansoni hypothetical protein 0.0178 0.4674 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0764 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0143 0.0243
Schistosoma mansoni hypothetical protein 0.0178 0.4674 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0113 0.2805 0.5875
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.016 0.4152 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0339 0.0577
Loa Loa (eye worm) hypothetical protein 0.0019 0.0143 0.0243
Echinococcus granulosus Aminotransferase class III 0.0023 0.0254 0.0246
Plasmodium falciparum ornithine aminotransferase 0.0023 0.0254 0.2129
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0254 0.0246
Schistosoma mansoni lipoxygenase 0.0113 0.2805 0.5875
Schistosoma mansoni intermediate filament proteins 0.0026 0.0339 0.0434
Echinococcus multilocularis lamin dm0 0.0026 0.0339 0.0434
Brugia malayi follicle stimulating hormone receptor 0.0221 0.5885 1
Entamoeba histolytica hypothetical protein 0.0104 0.2565 0.2034
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0023 0.0254 0.5
Echinococcus granulosus lamin 0.0026 0.0339 0.0434
Echinococcus multilocularis lamin 0.0026 0.0339 0.0434
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0339 0.0577
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0138 0.3536 0.749
Brugia malayi intermediate filament protein 0.0026 0.0339 0.0577
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0023 0.0254 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.016 0.4152 1
Schistosoma mansoni lamin 0.0026 0.0339 0.0434
Echinococcus granulosus lamin dm0 0.0026 0.0339 0.0434
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0339 0.0577
Echinococcus granulosus histone acetyltransferase KAT2B 0.0134 0.3426 0.7247
Loa Loa (eye worm) acetyltransferase 0.0138 0.3536 0.6009
Echinococcus granulosus geminin 0.0178 0.4674 1
Plasmodium vivax ornithine aminotransferase, putative 0.0023 0.0254 0.1799
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0254 0.0246
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0339 0.0577
Echinococcus multilocularis geminin 0.0178 0.4674 1
Echinococcus granulosus ornithine aminotransferase 0.0023 0.0254 0.0246
Onchocerca volvulus 0.0026 0.0339 1
Brugia malayi acetyltransferase, GNAT family protein 0.0138 0.3536 0.6009
Schistosoma mansoni lipoxygenase 0.0079 0.1843 0.3752
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0104 0.2565 0.2034
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0764 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.016 0.4152 1
Schistosoma mansoni lamin 0.0026 0.0339 0.0434

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against mouse J774 cells assessed as cell viability after 72 hrs by Alamar Blue assay ChEMBL. 26549870
IC50 (functional) = 49.5 uM Antiparasitic activity against bloodstream trypomastigote stage of Trypanosoma cruzi Y assessed as parasite viability after 24 hrs by Neubauer chamber analysis ChEMBL. 26549870
Inhibition (binding) = 49 % Competitive inhibition of Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate at 10 uM preincubated for 10 mins followed by substrate addition measured every 12 secs for 5 mins by fluorescence assay relative to control ChEMBL. 26549870

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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