Detailed information for compound 1797215

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.344 | Formula: C16H14O5S
  • H donors: 2 H acceptors: 5 LogP: 2.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)/C(=C\c1ccc(cc1)S(=O)(=O)C)/C(=O)O
  • InChi: 1S/C16H14O5S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10,17H,1H3,(H,18,19)/b15-10+
  • InChiKey: YWZUVFJMGDYLJE-XNTDXEJSSA-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
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL No references

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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0195 0.0683
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0088 0.0693 0.2429
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0263 0.2855 0.2855
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0088 0.0693 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0195 0.0195
Onchocerca volvulus Peroxidasin homolog 0.0032 0 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0088 0.0693 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.018 0.1826 1
Leishmania major farnesyl pyrophosphate synthase 0.018 0.1826 0.5238
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.018 0.1826 0.5238
Onchocerca volvulus 0.0032 0 0.5
Schistosoma mansoni glutathione synthetase 0.0088 0.0693 0.2429
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.018 0.1826 0.5238
Echinococcus granulosus farnesyl pyrophosphate synthase 0.018 0.1826 0.6394
Onchocerca volvulus Peroxidase homolog 0.0032 0 0.5
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0088 0.0693 0.0693
Loa Loa (eye worm) polyprenyl synthetase 0.018 0.1826 0.6394
Onchocerca volvulus 0.0032 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.018 0.1826 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0046 0.0159
Onchocerca volvulus Peroxidase homolog 0.0032 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0195 0.0683
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0088 0.0693 0.5
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0263 0.2855 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.018 0.1826 0.1826
Brugia malayi Polyprenyl synthetase family protein 0.0088 0.0693 0.2429
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0195 0.0683
Echinococcus granulosus geminin 0.0176 0.178 0.6235
Onchocerca volvulus Chorion peroxidase homolog 0.0032 0 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.018 0.1826 1
Brugia malayi Polyprenyl synthetase family protein 0.018 0.1826 0.6394
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0088 0.0693 0.2429
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0195 0.0683
Schistosoma mansoni hypothetical protein 0.0176 0.178 0.6235
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0195 0.0683
Onchocerca volvulus 0.0032 0 0.5
Echinococcus multilocularis geminin 0.0176 0.178 0.178
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0263 0.2855 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0088 0.0693 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.018 0.1826 1
Schistosoma mansoni trans-prenyltransferase 0.0088 0.0693 0.2429
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0088 0.0693 0.0693
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0263 0.2855 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0088 0.0693 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0046 0.0159
Loa Loa (eye worm) polyprenyl synthetase 0.0088 0.0693 0.2429
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0248 0.0867
Trypanosoma cruzi polyprenyl synthase, putative 0.0263 0.2855 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.018 0.1826 1
Giardia lamblia Farnesyl diphosphate synthase 0.018 0.1826 0.5
Schistosoma mansoni hypothetical protein 0.0176 0.178 0.6235
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0195 0.0683
Leishmania major polyprenyl synthase, putative 0.0263 0.2855 1
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0263 0.2855 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0263 0.2855 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0046 0.0159
Onchocerca volvulus Peroxidasin homolog 0.0032 0 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0088 0.0693 0.5
Onchocerca volvulus Dual oxidase homolog 0.0032 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0195 0.0683
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0248 0.0867
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0248 0.0867
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.018 0.1826 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.018 0.1826 1
Trypanosoma cruzi polyprenyl synthase, putative 0.0263 0.2855 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0195 0.0195
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.018 0.1826 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.018 0.1826 0.6394
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.018 0.1826 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.018 0.1826 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0088 0.0693 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0248 0.0867

Activities

Activity type Activity value Assay description Source Reference
-log(RatioIC50) (binding) = -1.879 Ratio of compound IC50 to celecoxib IC50 for Inhibition of COX2 (unknown origin) ChEMBL. No reference
IC50 (binding) = 5.3 uM Inhibition of COX2 (unknown origin) LITERATURE. No reference

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

No literature references available for this target.

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