Detailed information for compound 951783

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.418 | Formula: C18H12F3NO3S2
  • H donors: 1 H acceptors: 3 LogP: 4.81 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1SC(C(=O)N1c1cccc(c1)C(F)(F)F)Cc1ccc(cc1)C(=O)O
  • InChi: 1S/C18H12F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-7,9,14H,8H2,(H,24,25)
  • InChiKey: BJMYWSXCMNXLSL-UHFFFAOYSA-N  


Substructure search Similarity search

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
Brugia malayi RNA binding protein 0.0064 0.0092 0.0727
Onchocerca volvulus 0.002 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0092 0.0106
Onchocerca volvulus Bile acid receptor homolog 0.002 0 0.5
Plasmodium vivax kinesin-5 0.0634 0.1264 0.5
Echinococcus granulosus tar DNA binding protein 0.0064 0.0092 0.0092
Schistosoma mansoni hypothetical protein 0.0172 0.0314 0.0361
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0092 0.0727
Schistosoma mansoni hypothetical protein 0.0172 0.0314 0.0361
Toxoplasma gondii kinesin motor domain-containing protein 0.0634 0.1264 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0092 0.0106
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0092 0.0727
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0229 0.043 0.3406
Loa Loa (eye worm) hypothetical protein 0.0051 0.0064 0.0504
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0229 0.043 0.043
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0064 0.0504
Schistosoma mansoni hypothetical protein 0.4243 0.8696 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0634 0.1264 1
Schistosoma mansoni kinesin eg-5 0.0634 0.1264 0.1453
Entamoeba histolytica kinesin, putative 0.0634 0.1264 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0218 0.0409 0.047
Brugia malayi Kinesin motor domain containing protein 0.0634 0.1264 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0229 0.043 0.043
Echinococcus granulosus geminin 0.0172 0.0314 0.0314
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0092 0.0106
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0 0.5
Giardia lamblia Kinesin-5 0.0634 0.1264 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0064 0.0504
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0229 0.043 0.3406
Loa Loa (eye worm) RNA binding protein 0.0064 0.0092 0.0727
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0031 0.0243
Echinococcus multilocularis geminin 0.0172 0.0314 0.0314
Loa Loa (eye worm) hypothetical protein 0.0035 0.0031 0.0243
Echinococcus multilocularis kinesin family 1 0.4877 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0092 0.0106
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0092 0.0092
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0064 0.0504
Plasmodium falciparum kinesin-5 0.0634 0.1264 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0031 0.0035
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0092 0.0727
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0092 0.0106
Brugia malayi TAR-binding protein 0.0064 0.0092 0.0727
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27 uM Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements ChEMBL. 18691893

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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