Detailed information for compound 1074233

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.344 | Formula: C13H16N2OS
  • H donors: 1 H acceptors: 1 LogP: 3.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC1=NNC(=O)C1Sc1ccccc1)C
  • InChi: 1S/C13H16N2OS/c1-9(2)8-11-12(13(16)15-14-11)17-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,16)
  • InChiKey: QSTWDOHWCRILQE-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 D-aminoacylase, putative 0.0041 0.0261 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.0261
Echinococcus granulosus geminin 0.0173 0.2187 0.283
Echinococcus granulosus DNA methyltransferase 2, putative 0.0061 0.0551 0.0504
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.0261
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0168 0.0168
Schistosoma mansoni hypothetical protein 0.0037 0.0196 0.0052
Echinococcus multilocularis geminin 0.0173 0.2187 0.283
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0403 0.0403
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0261 0.5
Onchocerca volvulus 0.0041 0.0261 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.0261
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0261 0.0171
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0261 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0261 0.5
Leishmania major modification methylase-like protein 0.0256 0.3382 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0051 0.0403 0.0403
Echinococcus granulosus integrin beta 2 0.052 0.7231 1
Loa Loa (eye worm) STAT protein 0.0162 0.2014 0.2014
Mycobacterium ulcerans hypothetical protein 0.0041 0.0261 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0264 0.3501 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0403 0.0403
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0261 0.5
Mycobacterium leprae Probable lipase LipE 0.0041 0.0261 0.5
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0061 0.0551 0.0504
Onchocerca volvulus 0.0041 0.0261 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0168 0.0168
Trichomonas vaginalis esterase, putative 0.0041 0.0261 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0261 0.0261
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0111 0.1283 0.1283
Mycobacterium ulcerans lipase LipD 0.0041 0.0261 0.5
Brugia malayi beta-lactamase family protein 0.0041 0.0261 0.0261
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0061 0.0551 1
Echinococcus multilocularis integrin beta 2 0.052 0.7231 1
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0256 0.3382 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0261 0.0092
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0261 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.0261
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0261 0.5
Brugia malayi hypothetical protein 0.0037 0.0196 0.0196
Brugia malayi beta-lactamase 0.0041 0.0261 0.0261
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0261 0.0092
Brugia malayi Kelch motif family protein 0.0111 0.1283 0.1283
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.0261
Loa Loa (eye worm) beta-lactamase 0.0041 0.0261 0.0261
Brugia malayi hypothetical protein 0.0111 0.1283 0.1283
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0261 0.0171
Onchocerca volvulus 0.0041 0.0261 0.5
Schistosoma mansoni hypothetical protein 0.0173 0.2187 0.3712
Brugia malayi beta-lactamase family protein 0.0041 0.0261 0.0261
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0196 0.0052
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0261 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0403 0.0403
Toxoplasma gondii DNA methyltransferase 2, putative 0.0061 0.0551 1
Schistosoma mansoni integrin beta subunit 0.0408 0.5607 1
Brugia malayi STAT protein, DNA binding domain containing protein 0.0162 0.2014 0.2014
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0061 0.0551 0.5
Loa Loa (eye worm) hypothetical protein 0.0111 0.1283 0.1283
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0261 0.5
Mycobacterium ulcerans beta-lactamase 0.0041 0.0261 0.5
Schistosoma mansoni hypothetical protein 0.0173 0.2187 0.3712
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0061 0.0551 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0261 0.0261
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0261 0.5
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0061 0.0551 1
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0061 0.0551 0.0704

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 21 mm Antibacterial activity against Escherichia coli ATTC 25922 after 24 hrs by disk diffusion method ChEMBL. 19423195
MIC (functional) = 6.25 mg/ml Antibacterial activity against Escherichia coli ATTC 25922 after 24 hrs by disk diffusion method ChEMBL. 19423195

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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