Detailed information for compound 278851

Basic information

Technical information
  • TDR Targets ID: 278851
  • Name: 6-fluoro-2-(2,2,2-trifluoroethylsulfonyl)-1H- benzimidazole
  • MW: 282.215 | Formula: C9H6F4N2O2S
  • H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)nc([nH]2)S(=O)(=O)CC(F)(F)F
  • InChi: 1S/C9H6F4N2O2S/c10-5-1-2-6-7(3-5)15-8(14-6)18(16,17)4-9(11,12)13/h1-3H,4H2,(H,14,15)
  • InChiKey: KIGYWZKETPBEOF-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
Plasmodium vivax hypothetical protein, conserved 0.0116 0.2795 0.2387
Mycobacterium tuberculosis Probable ATP synthase epsilon chain AtpC 0.0116 0.2795 0.1757
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0213 0.7157 1
Leishmania major hypothetical protein, conserved 0.0094 0.1788 0.2544
Trichomonas vaginalis ATP synthase, putative 0.0066 0.0536 0.5
Brugia malayi ATP synthase delta chain, mitochondrial precursor, putative 0.0116 0.2795 0.2795
Treponema pallidum V-type ATP synthase subunit A 0.0066 0.0536 0.5
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0066 0.0536 0.0536
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0082 0.1257 0.1257
Trypanosoma cruzi Mitochondrial ATP synthase epsilon chain, putative 0.0094 0.1788 0.5544
Plasmodium vivax ATP synthase subunit gamma, mitochondrial, putative 0.0095 0.1865 0.1405
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0213 0.7157 0.7157
Echinococcus multilocularis ATP synthase subunit delta, mitochondrial 0.0116 0.2795 0.2795
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0066 0.0536 0.0536
Schistosoma mansoni ATP synthase gamma subunit 0.0095 0.1865 0.1865
Brugia malayi ATP synthase gamma chain, mitochondrial precursor, putative 0.0095 0.1865 0.1865
Trypanosoma cruzi ATP synthase F1 subunit gamma protein, putative 0.0095 0.1865 0.5885
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0066 0.0536 0.5
Chlamydia trachomatis V-type ATP synthase subunit A 0.0066 0.0536 0.5
Schistosoma mansoni ATP synthase gamma subunit 0.0095 0.1865 0.1865
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0066 0.0536 0.5
Brugia malayi Subtilase family protein 0.0219 0.7427 0.7427
Chlamydia trachomatis type III secretion system ATP synthase 0.0066 0.0536 0.5
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0213 0.7157 0.6996
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0066 0.0536 0.5
Echinococcus granulosus ATP synthase gamma subunit 0.0095 0.1865 0.1865
Mycobacterium ulcerans F0F1 ATP synthase subunit epsilon 0.0116 0.2795 0.3412
Trypanosoma brucei mitochondrial ATP synthase epsilon chain 0.0094 0.1788 0.2544
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0213 0.7157 1
Schistosoma mansoni hypothetical protein 0.0276 1 1
Onchocerca volvulus ATP synthase subunit delta, mitochondrial homolog 0.0116 0.2795 0.3905
Schistosoma mansoni ATP synthase gamma subunit 0.0095 0.1865 0.1865
Trypanosoma cruzi Mitochondrial ATP synthase epsilon chain, putative 0.0094 0.1788 0.5544
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0213 0.7157 1
Chlamydia trachomatis type III secretion system ATPase 0.0066 0.0536 0.5
Leishmania major ATPase alpha subunit 0.0175 0.5458 1
Leishmania major ATP synthase, epsilon chain, putative 0.0116 0.2795 0.4589
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0066 0.0536 0.0536
Schistosoma mansoni ATP synthase gamma subunit 0.0095 0.1865 0.1865
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0066 0.0536 0.0536
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit epsilon 0.0116 0.2795 0.3412
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0066 0.0536 0.5
Leishmania major ATPase alpha subunit 0.0175 0.5458 1
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0213 0.7157 1
Toxoplasma gondii atp synthase F1, epsilon subunit, putative 0.0276 1 1
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0066 0.0536 0.0536
Treponema pallidum V-type ATP synthase subunit B 0.0066 0.0536 0.5
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0066 0.0536 0.0536
Treponema pallidum flagellum-specific ATP synthase (fliI) 0.0066 0.0536 0.5
Schistosoma mansoni ATP synthase delta chain mitochondrial 0.0116 0.2795 0.2795
Brugia malayi vacuolar ATP synthase subunit B 0.0066 0.0536 0.0536
Echinococcus multilocularis ATP synthase gamma subunit 0.0095 0.1865 0.1865
Trypanosoma cruzi ATP synthase, epsilon chain, putative 0.0116 0.2795 1
Toxoplasma gondii ATP synthase, putative 0.0116 0.2795 0.2387
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0219 0.7427 0.7427
Mycobacterium leprae PROBABLE ATP SYNTHASE EPSILON CHAIN ATPC 0.0116 0.2795 0.1757
Giardia lamblia Vacuolar ATP synthase subunit B 0.0066 0.0536 0.5
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0213 0.7157 0.7157
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0175 0.5458 1
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0082 0.1257 0.1257
Trypanosoma cruzi ATP synthase F1 subunit gamma protein, putative 0.0095 0.1865 0.5885
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0213 0.7157 1
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0213 0.7157 0.7157
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0213 0.7157 1
Schistosoma mansoni ATP synthase gamma subunit 0.0095 0.1865 0.1865
Leishmania major ATP synthase F1 subunit gamma protein, putative 0.0095 0.1865 0.2701
Onchocerca volvulus ATP synthase subunit gamma, mitochondrial homolog 0.0095 0.1865 0.2606
Toxoplasma gondii ATP synthase F1 gamma subunit 0.0095 0.1865 0.1405
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0066 0.0536 0.5
Plasmodium falciparum ATP synthase subunit gamma, mitochondrial 0.0095 0.1865 0.1405
Plasmodium vivax ATP synthase alpha chain, putative 0.0213 0.7157 0.6996
Loa Loa (eye worm) vacuolar H ATPase family member 0.0066 0.0536 0.0536
Plasmodium falciparum ATP synthase subunit delta, mitochondrial, putative 0.0116 0.2795 0.2387
Treponema pallidum V-type ATP synthase subunit A 0.0066 0.0536 0.5
Echinococcus multilocularis mitochondrial F1F0 ATP synthase subunit epsilon 0.0276 1 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0175 0.5458 1
Loa Loa (eye worm) ATP synthase subunit delta 0.0116 0.2795 0.2795
Chlamydia trachomatis V-type ATP synthase subunit B 0.0066 0.0536 0.5
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0066 0.0536 0.0536
Trypanosoma brucei mitochondrial ATP synthase delta chain 0.0116 0.2795 0.4589
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0066 0.0536 0.0536
Echinococcus granulosus mitochondrial F1F0 ATP synthase subunit epsilon 0.0276 1 1
Mycobacterium ulcerans F0F1 ATP synthase subunit gamma 0.0095 0.1865 0.2008
Loa Loa (eye worm) hypothetical protein 0.0095 0.1865 0.1865
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0213 0.7157 0.7157
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0066 0.0536 0.0536
Plasmodium vivax ATP synthase epsilon chain, mitochondrial , putative 0.0276 1 1
Loa Loa (eye worm) ATP synthase subunit epsilon 0.0276 1 1
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0066 0.0536 0.0536
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit gamma 0.0095 0.1865 0.2008
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0213 0.7157 1
Echinococcus granulosus 5'partial|ATP synthase subunit delta mitochondrial 0.0116 0.2795 0.2795
Loa Loa (eye worm) subtilase 0.0219 0.7427 0.7427
Trypanosoma brucei ATP synthase F1 subunit gamma protein, putative 0.0095 0.1865 0.2701
Schistosoma mansoni ATP synthase beta subunit 0.0066 0.0536 0.0536
Treponema pallidum V-type ATP synthase subunit B 0.0066 0.0536 0.5
Plasmodium falciparum mitochondrial ATP synthase F1, epsilon subunit, putative 0.0276 1 1
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0066 0.0536 0.0536

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 39 uM Inhibition of neutrophil release in rat adjuvant arthritis model as measure of antiinflammatory activity ChEMBL. 3104589
Inhibition (functional) = 43 % Anti-inflammatory activity (% inhibition of paw swelling)in rat adjuvant arthritis model at 25 mg/kg oral dose ChEMBL. 3104589

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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