Detailed information for compound 25460

Basic information

Technical information
  • TDR Targets ID: 25460
  • Name: 5-(4-isothiocyanatophenyl)-3-thiophen-2-yl-1, 2,4-oxadiazole
  • MW: 285.344 | Formula: C13H7N3OS2
  • H donors: 0 H acceptors: 2 LogP: 4.58 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=Nc1ccc(cc1)c1onc(n1)c1cccs1
  • InChi: 1S/C13H7N3OS2/c18-8-14-10-5-3-9(4-6-10)13-15-12(16-17-13)11-2-1-7-19-11/h1-7H
  • InChiKey: OFRCSWGCWRBKSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-isothiocyanatophenyl)-3-(2-thienyl)-1,2,4-oxadiazole

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
Onchocerca volvulus 0.0077 0.293 0.768
Trypanosoma cruzi hypothetical protein, conserved 0.0206 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0325 0.0855
Echinococcus granulosus chromobox protein 1 0.0067 0.24 0.3116
Onchocerca volvulus Hexokinase homolog 0.0048 0.1353 0.3031
Trypanosoma cruzi hypothetical protein, conserved 0.0206 1 1
Echinococcus granulosus geminin 0.0164 0.77 1
Loa Loa (eye worm) hexokinase 0.0048 0.1353 0.3627
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.003 0.034 0.034
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.1183 0.2889
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0098 0.4093 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1585 0.4251
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.009 0.3652 0.2778
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.3717 0.908
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0167 0.0409
Loa Loa (eye worm) hexokinase type II 0.0077 0.293 0.7879
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0931 0.2274
Trichomonas vaginalis chromobox protein, putative 0.0067 0.24 0.5862
Loa Loa (eye worm) hexokinase 0.0077 0.293 0.7879
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.009 0.3652 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0931 0.1786
Trichomonas vaginalis chromobox protein, putative 0.0067 0.24 0.5862
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.3717 0.3717
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0059 0.1934 0.5295
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.4429 0.8738
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.5068 1
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.3717 0.3825
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.3717 0.908
Trypanosoma brucei polo-like protein kinase 0.0091 0.3717 0.2851
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0031 0.0417 0.0823
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.4429 0.8738
Onchocerca volvulus Serine\/threonine kinase homolog 0.0091 0.3717 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.4429 0.8738
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.1183 0.2889
Trypanosoma brucei hexokinase 0.0077 0.293 0.1956
Loa Loa (eye worm) hexokinase 0.0077 0.293 0.7879
Loa Loa (eye worm) heterochromatin protein 1 0.0067 0.24 0.6449
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0098 0.4093 1
Echinococcus multilocularis hexokinase 0.0077 0.293 0.3805
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.121 0.1572
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.121 0.2388
Trypanosoma brucei hexokinase, putative 0.0077 0.293 0.1956
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.121 0.121
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0098 0.4093 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0091 0.3717 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.121 0.3243
Schistosoma mansoni chromobox protein 0.0067 0.24 0.1784
Echinococcus multilocularis geminin 0.0164 0.77 1
Echinococcus multilocularis chromobox protein 1 0.0067 0.24 0.3116
Brugia malayi serine/threonine-protein kinase plk-2 0.0091 0.3717 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.009 0.3652 0.9827
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0098 0.4093 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0091 0.3717 0.4827
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0059 0.1934 0.2509
Brugia malayi glutathione reductase 0.0046 0.121 0.3243
Echinococcus multilocularis hexokinase type 2 0.0077 0.293 0.3805
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0167 0.0409
Trypanosoma brucei hypothetical protein, conserved 0.0206 1 1
Trypanosoma cruzi hexokinase, putative 0.0077 0.293 0.293
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.3717 0.908
Loa Loa (eye worm) hypothetical protein 0.0024 0.0044 0.0097
Leishmania major hexokinase, putative 0.0077 0.293 0.293
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0773 0.1322
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0098 0.4093 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0091 0.3717 1
Echinococcus granulosus hexokinase 0.0077 0.293 0.3805
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0931 0.2274
Leishmania major hexokinase, putative 0.0077 0.293 0.293
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.3717 0.908
Brugia malayi hexokinase 0.0077 0.293 0.7879
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.5068 1
Schistosoma mansoni hexokinase 0.0077 0.293 0.2606
Trypanosoma brucei hexokinase 0.0077 0.293 0.1956
Schistosoma mansoni hypothetical protein 0.0164 0.77 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0098 0.4093 1
Echinococcus multilocularis hexokinase 0.0077 0.293 0.3805
Brugia malayi Hexokinase family protein 0.0077 0.293 0.7879
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.4429 0.8738
Brugia malayi glucose-6-phosphate dehydrogenase 0.009 0.3652 0.9827
Plasmodium vivax hexokinase, putative 0.0077 0.293 0.5964
Toxoplasma gondii hexokinase 0.0077 0.293 0.5964
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.009 0.3652 0.3652
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.5068 1
Onchocerca volvulus 0.0077 0.293 0.768
Plasmodium falciparum hexokinase 0.0077 0.293 0.5964
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.009 0.3652 0.4743
Echinococcus granulosus hexokinase type 2 0.0077 0.293 0.3805
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.5068 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0773 0.2064
Trypanosoma cruzi hexokinase, putative 0.0077 0.293 0.293
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.3717 0.3717
Brugia malayi Hexokinase family protein 0.0048 0.1353 0.3627
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0091 0.3717 0.4827
Loa Loa (eye worm) glutathione reductase 0.0046 0.121 0.3243
Onchocerca volvulus 0.0077 0.293 0.768
Leishmania major trypanothione reductase 0.0046 0.121 0.121
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0773 0.1889
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.009 0.3652 0.4743
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0029 0.0292 0.0292
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.009 0.3652 0.3725
Brugia malayi Heterochromatin protein 1 0.0067 0.24 0.6449
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.009 0.3652 0.5
Mycobacterium tuberculosis Probable reductase 0.0104 0.4429 0.8738
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0098 0.4093 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.121 0.1572
Echinococcus multilocularis chromobox protein 1 0.0067 0.24 0.3116
Echinococcus granulosus hexokinase 0.0077 0.293 0.3805
Brugia malayi hexokinase type II 0.0024 0.0044 0.0097
Brugia malayi Thioredoxin reductase 0.0046 0.121 0.3243
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.3717 0.908
Echinococcus granulosus chromobox protein 1 0.0067 0.24 0.3116
Brugia malayi chromobox protein homolog 3 0.0038 0.0773 0.2064
Schistosoma mansoni hypothetical protein 0.0164 0.77 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0044 0.0097
Schistosoma mansoni chromobox protein 0.0067 0.24 0.1784
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.3717 0.908
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.009 0.3652 0.3652
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.4429 0.8738
Onchocerca volvulus 0.0048 0.1353 0.3031
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.3717 0.908
Echinococcus granulosus hexokinase 0.0077 0.293 0.3805
Echinococcus multilocularis hexokinase 0.0077 0.293 0.3805
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0091 0.3717 0.3717
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.009 0.3652 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0773 0.1889

Activities

Activity type Activity value Assay description Source Reference
Clearance (functional) = 22 % Antihelmintic activity against Nematospiroides dubius when the dose was administered orally in mouse. ChEMBL. 4032426
Clearance (functional) = 33 % Evaluation for antihelminthic activity against Hymenolepis nana when the dose was administered orally in mouse. ChEMBL. 4032426

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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