Detailed information for compound 1597972

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.766 | Formula: C21H12ClF3O4
  • H donors: 0 H acceptors: 1 LogP: 5.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)OCO2)/C=C/c1ccc(o1)c1cc(ccc1Cl)C(F)(F)F
  • InChi: 1S/C21H12ClF3O4/c22-16-5-2-13(21(23,24)25)10-15(16)18-8-4-14(29-18)3-6-17(26)12-1-7-19-20(9-12)28-11-27-19/h1-10H,11H2/b6-3+
  • InChiKey: NRLCGJYDEHENOF-ZZXKWVIFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Yersinia enterocolitica Tyrosine-protein phosphatase yopH Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_188455 All targets in OG5_188455
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_188455 All targets in OG5_188455
Onchocerca volvulus Get druggable targets OG5_188455 All targets in OG5_188455
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_188455 All targets in OG5_188455
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 Protein-tyrosine phosphatase containing protein 0.0483 0.4023 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0483 0.4023 1
Schistosoma mansoni microtubule-associated protein tau 0.0796 1 0.5
Onchocerca volvulus 0.0483 0.4023 0.5
Onchocerca volvulus 0.0483 0.4023 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0796 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 38.6 uM Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by spectrophotometry ChEMBL. 23639652
IC50 (binding) = 174 uM Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry ChEMBL. 22136336
Inhibition (binding) = 16 % Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate at 25 uM measured for 10 mins by spectrofluorimetry ChEMBL. 22136336
Inhibition (binding) = 33.8 % Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate at 25 uM after 10 mins by spectrophotometry ChEMBL. 23639652
Inhibition (binding) = 36 % Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate at 25 uM measured for 10 mins by spectrofluorimetry ChEMBL. 22136336
Ki (binding) = 11.1 uM Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by Line-weaver Burk plot analysis ChEMBL. 23639652

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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