Detailed information for compound 114565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.44 | Formula: C13H10N4OS3
  • H donors: 1 H acceptors: 3 LogP: 3.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1S/C(=C\c2ccccc2)/C(=O)N1CNc1nncs1
  • InChi: 1S/C13H10N4OS3/c18-11-10(6-9-4-2-1-3-5-9)21-13(19)17(11)7-14-12-16-15-8-20-12/h1-6,8H,7H2,(H,14,16)/b10-6-
  • InChiKey: VLKAURWKADMDBL-POHAHGRESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Treponema pallidum polypeptide deformylase (def) 0.0228 0.3795 0.5
Echinococcus granulosus neuroglian 0.0012 0.0041 0.0041
Echinococcus multilocularis smoothened 0.0355 0.5997 0.5997
Brugia malayi acetyltransferase, GNAT family protein 0.0142 0.2295 0.8832
Echinococcus granulosus smoothened 0.0355 0.5997 0.5997
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0016 0.0117 0.0449
Echinococcus granulosus frizzled 4 0.0016 0.0117 0.0117
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0228 0.3795 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.2226 0.2226
Echinococcus granulosus roundabout 2 0.0015 0.0094 0.0094
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0501 0.5
Brugia malayi Hint module family protein 0.0159 0.2599 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0012 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0427 0.724 1
Echinococcus multilocularis roundabout 2 0.0015 0.0094 0.0094
Echinococcus multilocularis neuroglian 0.0012 0.0041 0.0041
Echinococcus multilocularis frizzled 10 0.0016 0.0117 0.0117
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0501 0.5
Toxoplasma gondii hypothetical protein 0.0228 0.3795 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0228 0.3795 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0094 0.0159
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0087 0.1349 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0142 0.2295 0.317
Mycobacterium ulcerans peptide deformylase 0.0228 0.3795 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 0.2599 0.4428
Loa Loa (eye worm) hypothetical protein 0.0348 0.587 1
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0016 0.0117 0.0199
Trypanosoma cruzi Peptide deformylase 2, putative 0.0087 0.1349 0.5
Schistosoma mansoni frizzled-like receptor 0.0016 0.0117 0.0161
Echinococcus multilocularis frizzled 4 0.0016 0.0117 0.0117
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0561 0.5
Echinococcus multilocularis frizzled 0.0016 0.0117 0.0117
Loa Loa (eye worm) acetyltransferase 0.0142 0.2295 0.391
Echinococcus multilocularis frizzled 0.0016 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0012 0.0052 0.0089
Leishmania major polypeptide deformylase-like protein, putative 0.0087 0.1349 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0151 0.2453 0.4178
Loa Loa (eye worm) hypothetical protein 0.0015 0.0094 0.0159
Plasmodium vivax peptide deformylase, putative 0.0228 0.3795 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0087 0.1349 0.5
Echinococcus granulosus frizzled 0.0016 0.0117 0.0117
Onchocerca volvulus Tyrosine kinase homolog 0.0141 0.228 1
Schistosoma mansoni nephrin 0.0012 0.0041 0.0057
Schistosoma mansoni frizzled-like receptor 0.0016 0.0117 0.0161
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0228 0.3795 0.5
Plasmodium falciparum peptide deformylase 0.0228 0.3795 1
Trypanosoma brucei Polypeptide deformylase 1 0.0087 0.1349 0.5
Trypanosoma brucei Peptide deformylase 2 0.0087 0.1349 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.2295 0.2295
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0087 0.1349 0.5
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0016 0.0117 0.0199
Brugia malayi Hint module family protein 0.0159 0.2599 1
Echinococcus granulosus frizzled 5 0.0016 0.0117 0.0117
Chlamydia trachomatis peptide deformylase 0.0228 0.3795 0.5
Schistosoma mansoni frizzled 0.0016 0.0117 0.0161
Loa Loa (eye worm) hypothetical protein 0.0159 0.2599 0.4428
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0561 0.5
Echinococcus granulosus twitchin 0.0012 0.0041 0.0041
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0016 0.0117 0.0449
Echinococcus multilocularis hedgehog 0.0586 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0151 0.2453 0.9437
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0561 0.0561
Schistosoma mansoni cell adhesion molecule 0.0012 0.0052 0.0072
Echinococcus multilocularis frizzled 5 0.0016 0.0117 0.0117
Echinococcus granulosus frizzled 0.0016 0.0117 0.0117
Echinococcus granulosus frizzled 0.0016 0.0117 0.0117

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 138 uM Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli ChEMBL. 11012024
IC50 (binding) = 138 uM Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli ChEMBL. 11012024
IC50 (binding) = 246 uM Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae ChEMBL. 11012024
IC50 (binding) = 246 uM Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae ChEMBL. 11012024

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.