Detailed information for compound 912995

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.327 | Formula: C14H13FN2O4S
  • H donors: 1 H acceptors: 4 LogP: 2.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CS(=O)(=O)c1ccc(cc1)F)Nc1onc2c1CCC2
  • InChi: 1S/C14H13FN2O4S/c15-9-4-6-10(7-5-9)22(19,20)8-13(18)16-14-11-2-1-3-12(11)17-21-14/h4-7H,1-3,8H2,(H,16,18)
  • InChiKey: JFPPDJQNUYZHPV-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 protein phosphatase 2C, putative 0.0121 0.4189 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0156 0.5845 0.5845
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0916 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0896 0.0896
Echinococcus granulosus survival motor neuron protein 1 0.0245 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0245 1 1
Mycobacterium ulcerans putative regulatory protein 0.0037 0.0305 0.5
Trichomonas vaginalis protein phosphatase type 2C, putative 0.0121 0.4189 0.5
Trichomonas vaginalis protein phosphatase 2C delta isoform, putative 0.0121 0.4189 0.5
Entamoeba histolytica leucine rich repeat / protein phosphatase 2C domain containing protein 0.0121 0.4189 0.5
Onchocerca volvulus 0.005 0.0896 1
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0121 0.4182 0.4182
Brugia malayi hypoxia-induced factor 1 0.0156 0.5845 0.5845
Loa Loa (eye worm) hypothetical protein 0.0245 1 1
Schistosoma mansoni single-minded 0.005 0.0916 1
Brugia malayi hypothetical protein 0.0169 0.6457 0.6457
Loa Loa (eye worm) hypothetical protein 0.0169 0.6457 0.6457
Brugia malayi PAS domain containing protein 0.005 0.0916 0.0916

Activities

Activity type Activity value Assay description Source Reference
(functional) > 9.7298 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 Puerto Rican adult worms WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in Onchocerca ochengi adult worms WHO/TDR. No reference
% motility reduction (functional) = 100 % Motility reduction assay in Onchocerca ochengi microfilariae WHO/TDR. No reference
IC50 (functional) = 1.714 ug/ml In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days WHO/TDR. No reference
IC50 (functional) = 1.714 ug/ml WHO-TDR: Chagas disease ChEMBL. No reference
IC50 (functional) = 2.828 ug/ml In vitro activity against Plasmodium falciparum measured by colorimetry after 72h WHO/TDR. No reference
IC50 (functional) = 2.828 ug/ml WHO-TDR: Malaria ChEMBL. No reference
IC50 (functional) = 3.188 ug/ml In vitro activity against Trypanosoma brucei measured by florescence after 24h WHO/TDR. No reference
IC50 (functional) = 3.188 ug/ml WHO-TDR: Human African Trypanosomiasis (HAT) ChEMBL. No reference
IC50 (functional) > 9.7298 ug/ml In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days WHO/TDR. No reference
IC50 > 9.7298 ug/ml WHO-TDR: Cytotoxicity ChEMBL. No reference
IC50 (functional) > 9.7298 ug/ml WHO-TDR: Leishmaniasis ChEMBL. No reference
Inhibition (functional) = 0 % WHO-TDR: Schistosomiasis ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

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