Detailed information for compound 912845

Basic information

Technical information
  • TDR Targets ID: 912845
  • Name: N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-t hiadiazol-2-yl]cyclohexanecarboxamide
  • MW: 367.917 | Formula: C16H18ClN3OS2
  • H donors: 1 H acceptors: 3 LogP: 4.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCCC1)Nc1nnc(s1)SCc1ccccc1Cl
  • InChi: 1S/C16H18ClN3OS2/c17-13-9-5-4-8-12(13)10-22-16-20-19-15(23-16)18-14(21)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19,21)
  • InChiKey: WJVPCYRSQJYSFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[5-[(2-chlorophenyl)methylthio]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
  • N-[5-[(2-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
  • ZINC04328219

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
Toxoplasma gondii GNS1/SUR4 family protein 0.0545 0.5 0.5
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0545 0.5 0.5
Leishmania major fatty acid elongase, putative 0.0545 0.5 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0545 0.5 0.5
Leishmania major fatty acid elongase, putative 0.0545 0.5 0.5
Trypanosoma brucei Fatty acid elongase 0.0545 0.5 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0545 0.5 0.5
Brugia malayi GNS1/SUR4 family protein 0.0545 0.5 0.5
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0545 0.5 0.5
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0545 0.5 0.5
Leishmania major fatty acid elongase, putative 0.0545 0.5 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.0545 0.5 0.5
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0545 0.5 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0545 0.5 0.5
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0545 0.5 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0545 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
(functional) > 11.037 ug/ml In vitro cytotoxicity evaluation on human fibroblasts measured by fluorescence after 72h WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in Schistosoma mansoni Egyptian sambon adult worms WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in Onchocerca lienalis microfilariae WHO/TDR. No reference
IC50 (functional) = 0.355690082 ug/ml WHO-TDR: Human African Trypanosomiasis (HAT) ChEMBL. No reference
IC50 (functional) = 0.3556900824 ug/ml In vitro activity against Trypanosoma brucei measured by florescence after 24h WHO/TDR. No reference
IC50 (functional) = 1.4532274556 ug/ml In vitro activity against Plasmodium falciparum measured by colorimetry after 72h WHO/TDR. No reference
IC50 (functional) = 1.453227456 ug/ml WHO-TDR: Malaria ChEMBL. No reference
IC50 (functional) = 4.9374471139 ug/ml In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days WHO/TDR. No reference
IC50 (functional) = 4.937447114 ug/ml WHO-TDR: Chagas disease ChEMBL. No reference
IC50 (functional) = 5.1025600907 ug/ml In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days WHO/TDR. No reference
IC50 (functional) = 5.102560091 ug/ml WHO-TDR: Leishmaniasis ChEMBL. No reference
IC50 > 11.037 ug/ml WHO-TDR: Cytotoxicity ChEMBL. No reference
Inhibition (functional) = 0 % WHO-TDR: Schistosomiasis ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense
Homo sapiens ChEMBL23
Trypanosoma cruzi ChEMBL23
Leishmania infantum ChEMBL23
Plasmodium falciparum

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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