Detailed information for compound 436589

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 222.282 | Formula: C11H11FN2S
  • H donors: 0 H acceptors: 2 LogP: 3.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1ncnc2c1cc(F)cc2
  • InChi: 1S/C11H11FN2S/c1-2-5-15-11-9-6-8(12)3-4-10(9)13-7-14-11/h3-4,6-7H,2,5H2,1H3
  • InChiKey: DHSOXFDPWPHIFD-UHFFFAOYSA-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
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0317 0.913 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0024 0.0211 0.301
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.111 0.111
Onchocerca volvulus 0.0237 0.6692 1
Schistosoma mansoni ap endonuclease 0.002 0.0099 0.0099
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1333 0.1333
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.023 0.3513
Plasmodium vivax SET domain protein, putative 0.003 0.0394 0.0327
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0738 1
Entamoeba histolytica hypothetical protein 0.0026 0.0285 0.2904
Loa Loa (eye worm) hypothetical protein 0.0037 0.0596 0.0596
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0738 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.1221 0.1221
Brugia malayi jmjC domain containing protein 0.0057 0.1221 0.1617
Trichomonas vaginalis ran, putative 0.0024 0.0211 0.015
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0394 0.0394
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1333 0.1367
Schistosoma mansoni hypothetical protein 0.005 0.1012 0.1012
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0317 0.913 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.1221 0.1221
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0317 0.913 1
Brugia malayi RNA, U transporter 1 0.0092 0.2287 0.3029
Loa Loa (eye worm) hypothetical protein 0.0032 0.0471 0.0471
Leishmania major hypothetical protein, conserved 0.0024 0.023 0.1059
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.1178 0.8745
Brugia malayi jmjC domain containing protein 0.0057 0.1221 0.1617
Loa Loa (eye worm) glutaminase 2 0.0265 0.755 0.755
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0394 0.0394
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0596 0.079
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.1178 0.1195
Echinococcus multilocularis geminin 0.0182 0.5008 0.5008
Schistosoma mansoni jumonji domain containing protein 0.0057 0.1221 0.1221
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0317 0.913 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.1178 0.1561
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.023 0.7036
Echinococcus multilocularis snurportin 1 0.0346 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.023 0.023
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.1333 0.1367
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.1178 0.1178
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.023 0.7036
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0738 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0211 0.0279
Brugia malayi glutaminase DH11.1 0.0265 0.755 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.023 0.0145
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0211 0.6029
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0211 0.6029
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.1221 0.1221
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0361 0.0361
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.1178 0.1178
Schistosoma mansoni glutaminase 0.0265 0.755 0.755
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.1178 0.1178
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0099 0.0099
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0738 1
Schistosoma mansoni ap endonuclease 0.002 0.0099 0.0099
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.1178 0.1195
Entamoeba histolytica Ran family GTPase 0.0024 0.0211 0.1751
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0317 0.913 0.5
Trichomonas vaginalis set domain proteins, putative 0.0237 0.6692 0.8848
Schistosoma mansoni hypothetical protein 0.0182 0.5008 0.5008
Schistosoma mansoni hypothetical protein 0.0346 1 1
Echinococcus granulosus geminin 0.0182 0.5008 0.5008
Trichomonas vaginalis glutaminase, putative 0.0265 0.755 1
Schistosoma mansoni hypothetical protein 0.0037 0.0596 0.0596
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0471 0.3014
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0317 0.913 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0394 0.0394
Plasmodium falciparum importin beta, putative 0.0032 0.0471 0.0412
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.023 0.0145
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.5817 0.5817
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0394 0.0394
Leishmania major importin beta-1 subunit, putative 0.0026 0.0285 0.1505
Schistosoma mansoni hypothetical protein 0.0182 0.5008 0.5008
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0099 0.0099
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1333 0.1367
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0394 0.0394
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0394 0.2392
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0285 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0317 0.913 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.1333 1
Schistosoma mansoni importin beta-1 0.0032 0.0471 0.0471
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.1333 0.1333
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0394 0.0394
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0211 0.0211
Schistosoma mansoni ran 0.0024 0.0211 0.0211
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.023 0.0145
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0285 0.0249
Brugia malayi Pre-SET motif family protein 0.003 0.0394 0.0522
Echinococcus granulosus lysine specific demethylase 5A 0.0057 0.1221 0.1221
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0346 1 1
Mycobacterium ulcerans glutaminase 0.0265 0.755 0.825
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.1333 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0471 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0024 0.0211 0.0907
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0211 0.0211
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.1178 0.1195
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0099 0.0131
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0024 0.0211 0.0124
Loa Loa (eye worm) hypothetical protein 0.0053 0.111 0.111
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0211 0.0211
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0471 0.0471
Loa Loa (eye worm) glutaminase 0.0265 0.755 0.755
Plasmodium vivax importin-beta 2, putative 0.0032 0.0471 0.0412
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0394 0.0394
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0394 0.0394
Echinococcus granulosus importin subunit beta 1 0.0032 0.0471 0.0471
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0024 0.0211 0.0124
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.111 0.1471
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0738 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.0211 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.1333 0.1333
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.023 0.1059
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0099 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.1221 0.1221
Brugia malayi Importin beta-1 subunit 0.0032 0.0471 0.0624
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1333 0.1333
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0099 0.0099
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.1221 0.1221
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0471 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0317 0.913 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.111 0.1471
Brugia malayi hypothetical protein 0.0024 0.023 0.0304
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0285 0.0249
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0285 0.0249
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.1221 0.1221
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1333 0.1367
Schistosoma mansoni ran 0.0024 0.0211 0.0211
Brugia malayi Pre-SET motif family protein 0.0208 0.5817 0.7705
Leishmania major GTP-binding protein, putative 0.0024 0.0211 0.0907
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.1064 0.1064

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 13 ug ml-1 Antifungal activity against Botrytis cinerea ChEMBL. 17412601
EC50 (functional) = 17.1 ug ml-1 Antifungal activity against Sclerotinia sclerotiorum ChEMBL. 17412601
EC50 (functional) = 25.1 ug ml-1 Antifungal activity against Fusarium oxysporum ChEMBL. 17412601
EC50 (functional) = 25.8 ug ml-1 Antifungal activity against Cytospora mandshurica ChEMBL. 17412601
EC50 (functional) = 26.9 ug ml-1 Antifungal activity Phytophthora infestans ChEMBL. 17412601
EC50 (functional) = 29.2 ug ml-1 Antifungal activity against Rhizoctonia solani ChEMBL. 17412601
EC50 (functional) = 30.1 ug ml-1 Antifungal activity against Gibberella zeae ChEMBL. 17412601
EC50 (functional) = 40.1 ug ml-1 Antifungal activity against Colletotrichum gloeosporioides ChEMBL. 17412601
EC50 (functional) = 46.2 ug ml-1 Antifungal activity against Thanatephorus cucumeris ChEMBL. 17412601
Inhibition (functional) = 89.3 % Antifungal activity against Fusarium oxysporum at 500 ug/mL ChEMBL. 17412601
Inhibition (functional) = 94.8 % Antifungal activity against Cytospora mandshurica at 500 ug/mL ChEMBL. 17412601
Inhibition (functional) = 96.4 % Antifungal activity against Gibberella zeae at 500 ug/mL ChEMBL. 17412601

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.