Detailed information for compound 36022

Basic information

Technical information
  • TDR Targets ID: 36022
  • Name: 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfinylpr opanoic acid
  • MW: 426.567 | Formula: C22H34O6S
  • H donors: 1 H acceptors: 4 LogP: 5.74 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCOc1ccc(cc1)OCC(=O)C[S+](CCC(=O)O)[O-]
  • InChi: 1S/C22H34O6S/c1-2-3-4-5-6-7-8-9-15-27-20-10-12-21(13-11-20)28-17-19(23)18-29(26)16-14-22(24)25/h10-13H,2-9,14-18H2,1H3,(H,24,25)
  • InChiKey: MLJPDWNUFAQEES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-(4-decoxyphenoxy)-2-oxo-propyl]sulfinylpropanoic acid
  • 3-[3-(4-decoxyphenoxy)-2-keto-propyl]sulfinylpropionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phospholipase A2, group IVB (cytosolic) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_134171 All targets in OG5_134171
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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0176 0.5397
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.003 0.0327 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0327 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0327 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0327 1
Schistosoma mansoni multidrug resistance protein 0.003 0.0327 0.0327
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0176 0.5397
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0327 1
Giardia lamblia MRP-like ABC transporter 0.003 0.0327 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0176 0.0176
Echinococcus multilocularis multidrug resistance associated protein 7 0.003 0.0327 0.0327
Trypanosoma cruzi hypothetical protein 0.0023 0.0228 0.6976
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0176 0.5397
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0007 0 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.0327 1
Onchocerca volvulus 0.0007 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0176 0.5397
Schistosoma mansoni multidrug resistance protein 0.003 0.0327 0.0327
Echinococcus multilocularis microtubule associated protein 2 0.0708 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0176 1
Echinococcus granulosus multidrug resistance associated protein 7 0.003 0.0327 0.0327
Trypanosoma brucei p-glycoprotein 0.003 0.0327 1
Entamoeba histolytica ABC transporter, putative 0.003 0.0327 1
Echinococcus granulosus multidrug resistance associated protein 1 0.003 0.0327 0.0327
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0327 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0176 0.0176
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0176 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.003 0.0327 1
Echinococcus multilocularis multidrug resistance associated protein 4 0.0023 0.0228 0.0228
Trypanosoma brucei multidrug resistance protein E 0.003 0.0327 1
Entamoeba histolytica hypothetical protein 0.003 0.0327 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.003 0.0327 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.003 0.0327 1
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.0323 0.9771
Trichomonas vaginalis conserved hypothetical protein 0.0203 0.2793 1
Leishmania major ABC-thiol transporter 0.003 0.0327 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0007 0 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0176 0.0176
Leishmania major pentamidine resistance protein 1 0.003 0.0327 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0176 0.0631
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.003 0.0327 1
Giardia lamblia ABC transporter, putative 0.003 0.0327 1
Entamoeba histolytica multidrug resistance protein, putative 0.003 0.0327 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.0327 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0007 0 0.5
Leishmania major p-glycoprotein e 0.003 0.0327 1
Schistosoma mansoni ap endonuclease 0.0019 0.0176 0.0176
Schistosoma mansoni multidrug resistance protein 0.003 0.0327 0.0327
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0327 1
Brugia malayi multidrug resistance related protein 1 0.003 0.0327 1
Toxoplasma gondii exonuclease III APE 0.0019 0.0176 0.5397
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0176 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0176 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0176 0.5397
Schistosoma mansoni multidrug resistance protein 0.003 0.0327 0.0327
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.003 0.0327 1
Echinococcus granulosus multidrug resistance associated protein 4 0.0023 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.003 0.0323 0.9895
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0176 0.0631
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.0327 1
Loa Loa (eye worm) multidrug resistance-associated protein 0.0023 0.0231 0.7082
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0176 0.5397
Trypanosoma cruzi multidrug resistance protein E, putative 0.003 0.0327 1
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.0327 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.003 0.0327 0.0327
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.0327 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0176 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0176 0.5397
Brugia malayi ABC transporter transmembrane region family protein 0.003 0.0327 1
Schistosoma mansoni microtubule-associated protein tau 0.0708 1 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.0327 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0176 1

Activities

Activity type Activity value Assay description Source Reference
clogP = 5.4 Calculated partition coefficient (clogP) ChEMBL. 11882004
IC50 (binding) = 1 uM Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay ChEMBL. 11882004
IC50 (binding) = 1 uM Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay ChEMBL. 11882004

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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