Detailed information for compound 1757202

Basic information

Technical information
  • TDR Targets ID: 1757202
  • Name: 2-[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methy lidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin -3-yl]pentanoic acid
  • MW: 456.363 | Formula: C19H15Cl2NO4S2
  • H donors: 1 H acceptors: 3 LogP: 5.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(N1C(=S)S/C(=C\c2ccc(o2)c2ccc(c(c2)Cl)Cl)/C1=O)C(=O)O
  • InChi: 1S/C19H15Cl2NO4S2/c1-2-3-14(18(24)25)22-17(23)16(28-19(22)27)9-11-5-7-15(26-11)10-4-6-12(20)13(21)8-10/h4-9,14H,2-3H2,1H3,(H,24,25)/b16-9-
  • InChiKey: MTGSGKGWDDMUNU-SXGWCWSVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]pentanoic acid
  • 2-[5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-oxo-2-thioxo-3-thiazolidinyl]pentanoic acid
  • 2-[5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]valeric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase kinase kinase 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) STE/STE11/ASK protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum expressed protein Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma mansoni protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum ko:K04426 mitogen-activated protein kinase kinase kinase 5, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 15, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma mansoni protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 15, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130258 All targets in OG5_130258
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative Get druggable targets OG5_130258 All targets in OG5_130258
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR010993,Sterile alpha motif homology,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Brugia malayi Neuronal symmetry protein 1 Get druggable targets OG5_130258 All targets in OG5_130258
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
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.2602 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.051 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.088 0.3381
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.274 0.5851
Echinococcus multilocularis geminin 0.0174 0.3162 0.3162
Echinococcus granulosus geminin 0.0174 0.3162 0.3162
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.088 0.3381
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.089 0.3422
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.5739 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.089 0.3422
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0075 0.1144 1
Schistosoma mansoni hypothetical protein 0.0174 0.3162 0.6739
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.088 1
Treponema pallidum fructose-bisphosphate aldolase 0.0301 0.5739 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.088 0.3381
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0075 0.1144 0.2443
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.089 0.1898
Loa Loa (eye worm) hypothetical protein 0.0075 0.1137 0.2427
Brugia malayi Neuronal symmetry protein 1 0.0249 0.4691 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0063 0.089 1
Schistosoma mansoni hypothetical protein 0.0174 0.3162 0.6739
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.5739 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.088 0.1875
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.5739 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.5739 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0249 0.4691 0.4691
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.274 0.5851
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.088 0.3381
Loa Loa (eye worm) hypothetical protein 0.0249 0.4684 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0301 0.5739 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.5739 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.5739 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.088 0.988
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.051 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.5739 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.2602 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.089 0.089
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.089 0.3422
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0075 0.1144 1
Brugia malayi Muscleblind-like protein 0.0154 0.274 0.5841
Giardia lamblia Fructose-bisphosphate aldolase 0.0301 0.5739 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0063 0.089 0.1898
Schistosoma mansoni protein kinase 0.0249 0.4691 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.2602 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.088 0.088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.5739 1
Echinococcus multilocularis muscleblind protein 1 0.0154 0.274 0.274
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0301 0.5739 1
Echinococcus multilocularis muscleblind protein 0.0154 0.274 0.274
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.088 0.088
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0728 0.1555
Schistosoma mansoni protein kinase 0.0249 0.4691 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.089 0.089
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0249 0.4691 0.4691
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.088 0.1875
Echinococcus granulosus muscleblind protein 0.0154 0.274 0.274

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.9 uM Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041

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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