Detailed information for compound 1155944

Basic information

Technical information
  • TDR Targets ID: 1155944
  • Name: 4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo- 1,3-thiazolidin-5-ylidene]methyl]phenoxy]meth yl]benzoic acid
  • MW: 463.478 | Formula: C25H18FNO5S
  • H donors: 1 H acceptors: 4 LogP: 4.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CN1C(=O)S/C(=C\c2ccc(cc2)OCc2ccc(cc2)C(=O)O)/C1=O
  • InChi: 1S/C25H18FNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-25(27)31)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)24(29)30/h1-13H,14-15H2,(H,29,30)/b22-13-
  • InChiKey: RULHMXBFJFDUQW-XKZIYDEJSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[4-[(Z)-[3-(4-fluorobenzyl)-2,4-diketo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[4-[[3-(4-fluorobenzyl)-2,4-diketo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ectonucleotide pyrophosphatase/phosphodiesterase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Candida albicans similar to human plasma membrane glycoprotein PCI Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Onchocerca volvulus Get druggable targets OG5_127260 All targets in OG5_127260
Candida albicans similar to human plasma membrane glycoprotein PCI Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum ko:K01175 ENPP5, LOC481824; ectonucleotide pyrophosphatase/phosphodiesterase 5 (putative function) [EC:3.1.-.-], putative Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 precursor, putative Get druggable targets OG5_127260 All targets in OG5_127260
Onchocerca volvulus Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 precursor, putative Get druggable targets OG5_127260 All targets in OG5_127260

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) hypothetical protein 0.0029 0.0437 0.023
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0087 0.9618 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.127 0.1072
Trichomonas vaginalis chromobox protein, putative 0.0066 0.6195 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.009 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.1681 0.2714
Echinococcus granulosus chromobox protein 1 0.0066 0.6195 0.6108
Brugia malayi Heterochromatin protein 1 0.0066 0.6195 0.6108
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Schistosoma mansoni chromobox protein 0.0066 0.6195 0.6356
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Echinococcus multilocularis jumonji domain containing protein 0.0038 0.1905 0.1721
Onchocerca volvulus 0.0087 0.9618 1
Onchocerca volvulus 0.0029 0.0437 0.023
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.2268 0.2178
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Echinococcus granulosus lysine specific demethylase 5A 0.0033 0.1126 0.0925
Echinococcus granulosus jumonji domain containing protein 0.0038 0.1905 0.1721
Schistosoma mansoni hypothetical protein 0.0087 0.9618 1
Trichomonas vaginalis chromobox protein, putative 0.004 0.2118 0.3419
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Trichomonas vaginalis chromobox protein, putative 0.004 0.2118 0.3419
Loa Loa (eye worm) hypothetical protein 0.0037 0.1681 0.1553
Loa Loa (eye worm) hypothetical protein 0.004 0.2268 0.2178
Echinococcus granulosus chromobox protein 1 0.0066 0.6195 0.6108
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.4798 0.487
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Schistosoma mansoni jumonji domain containing protein 0.0071 0.7107 0.7327
Echinococcus granulosus ectonucleotide 0.0034 0.127 0.1072
Echinococcus multilocularis chromobox protein 1 0.0066 0.6195 0.6108
Loa Loa (eye worm) hypothetical protein 0.0034 0.127 0.1116
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.2268 0.2178
Echinococcus multilocularis ectonucleotide 0.0034 0.127 0.1072
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.1681 0.2714
Brugia malayi Thrombospondin type 1 domain containing protein 0.0087 0.9618 0.961
Schistosoma mansoni chromobox protein 0.0066 0.6195 0.6356
Plasmodium vivax hypothetical protein, conserved 0.0027 0.0222 0.5
Brugia malayi jmjC domain containing protein 0.0033 0.1126 0.0925
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Schistosoma mansoni jumonji/arid domain-containing protein 0.0033 0.1126 0.0962
Giardia lamblia PHD finger protein 15 0.0027 0.0222 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0027 0.0222 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0037 0.1681 0.1553
Loa Loa (eye worm) hypothetical protein 0.0047 0.3292 0.3268
Loa Loa (eye worm) hypothetical protein 0.004 0.2268 0.2178
Loa Loa (eye worm) heterochromatin protein 1 0.0066 0.6195 0.6356
Brugia malayi chromobox protein homolog 3 0.0037 0.1681 0.1493
Plasmodium falciparum phd finger protein, putative 0.0027 0.0222 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.2268 0.2178
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.009 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0033 0.1126 0.0962
Onchocerca volvulus 0.004 0.2268 0.2178
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Onchocerca volvulus 0.004 0.2268 0.2178
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Toxoplasma gondii PHD-finger domain-containing protein 0.0027 0.0222 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.127 0.1072
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.2268 0.2093
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.2268 0.2093
Schistosoma mansoni jumonji/arid domain-containing protein 0.0033 0.1126 0.0962
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.2118 0.2018
Echinococcus multilocularis chromobox protein 1 0.0066 0.6195 0.6108
Loa Loa (eye worm) hypothetical protein 0.004 0.2268 0.2178
Trichomonas vaginalis chromobox protein, putative 0.0066 0.6195 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.2268 0.2178
Echinococcus multilocularis lysine specific demethylase 5A 0.0033 0.1126 0.0925

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 40 % Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as residual enzyme activity by lysophosphatidulcholine release assay ChEMBL. 20536182
IC50 (binding) = 1.63 uM Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release ChEMBL. 20536182

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.