Detailed information for compound 504795

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.279 | Formula: C17H15Cl2F3N2O3S
  • H donors: 1 H acceptors: 2 LogP: 5.59 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/C(=N\OCc1ccc(cc1)Cl)/c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
  • InChi: 1S/C17H15Cl2F3N2O3S/c1-2-15(23-27-10-11-3-5-12(18)6-4-11)14-9-13(19)7-8-16(14)24-28(25,26)17(20,21)22/h3-9,24H,2,10H2,1H3/b23-15+
  • InChiKey: OFYHVDBRHFUSEK-HZHRSRAPSA-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
Leishmania major DNA polymerase eta, putative 0.0037 0.4775 0.4775
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.4775 0.4775
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0053 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Schistosoma mansoni DNA polymerase eta 0.0053 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Leishmania major DNA polymerase eta, putative 0.0053 1 1
Echinococcus multilocularis dna polymerase eta 0.0053 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0053 1 1
Echinococcus granulosus dna polymerase eta 0.0053 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.4775 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 83 % Parasiticidal activity against Rhipicephalus sanguineus assessed as mortality after 24 hrs by brown dog tick assay ChEMBL. 18006308
Activity (functional) = 100 % Parasiticidal activity against Ctenocephalides felis assessed as mortality after 24 hrs by cat flea assay ChEMBL. 18006308
LC50 (functional) = 12 ng/cm2 Parasiticidal activity against Ctenocephalides felis by cat flea assay ChEMBL. 18006308
LD50 (functional) = 2.5 ug Parasiticidal activity against Rhipicephalus sanguineus assessed per tick by brown dog tick assay ChEMBL. 18006308
LD99 (functional) = 1.7 uM Parasiticidal activity against Haemonchus contortus by larval assay ChEMBL. 18006308

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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