Detailed information for compound 1386681

Basic information

Technical information
  • TDR Targets ID: 1386681
  • Name: (5Z)-5-[(4-methoxyphenyl)methylidene]-3-pyrid in-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
  • MW: 328.409 | Formula: C16H12N2O2S2
  • H donors: 0 H acceptors: 2 LogP: 3.44 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)c1cccnc1
  • InChi: 1S/C16H12N2O2S2/c1-20-13-6-4-11(5-7-13)9-14-15(19)18(16(21)22-14)12-3-2-8-17-10-12/h2-10H,1H3/b14-9-
  • InChiKey: SQDMRTKANANSSV-ZROIWOOFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(4-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
  • (5Z)-5-[(4-methoxyphenyl)methylene]-3-(3-pyridyl)-2-thioxo-thiazolidin-4-one
  • 5-[(4-methoxyphenyl)methylene]-3-(3-pyridyl)-2-thioxo-thiazolidin-4-one
  • (5Z)-5-[(4-methoxyphenyl)methylene]-3-(3-pyridyl)-2-thioxo-4-thiazolidinone
  • 5-[(4-methoxyphenyl)methylene]-3-(3-pyridyl)-2-thioxo-4-thiazolidinone
  • (5Z)-5-(4-methoxybenzylidene)-3-(3-pyridyl)-2-thioxo-thiazolidin-4-one
  • 5-(4-methoxybenzylidene)-3-(3-pyridyl)-2-thioxo-thiazolidin-4-one
  • SMR000363430
  • T0502-7826
  • ZINC01281106
  • MLS001032836

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni carbonic anhydrase 0.1387 0.5017 0.5017
Echinococcus multilocularis carbonic anhydrase 0.1387 0.5017 0.5017
Schistosoma mansoni hypothetical protein 0.1387 0.5017 0.5017
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.2427 0.9431 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2562 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2562 1 1
Echinococcus multilocularis carbonic anhydrase II 0.2562 1 1
Echinococcus granulosus carbonic anhydrase 0.1387 0.5017 0.5017
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2667 0.2667
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2562 1 0.5
Toxoplasma gondii hypothetical protein 0.1387 0.5017 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.2562 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1387 0.5017 0.5017
Leishmania major carbonic anhydrase-like protein 0.2562 1 1
Schistosoma mansoni carbonic anhydrase 0.2427 0.9431 0.9431
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2562 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.1387 0.5017 0.5017
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2667 0.2667
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2562 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1387 0.5017 0.5017
Echinococcus multilocularis carbonic anhydrase 0.1387 0.5017 0.5017
Schistosoma mansoni carbonic anhydrase-related 0.1387 0.5017 0.5017
Trypanosoma brucei carbonic anhydrase-like protein 0.2562 1 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1378 0.4977 1
Trichomonas vaginalis conserved hypothetical protein 0.105 0.3585 0.5
Echinococcus granulosus carbonic anhydrase 0.1387 0.5017 0.5017
Entamoeba histolytica carbonic anhydrase, putative 0.2427 0.9431 0.5
Echinococcus granulosus carbonic anhydrase 0.1387 0.5017 0.5017
Trichomonas vaginalis conserved hypothetical protein 0.105 0.3585 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2562 1 1
Plasmodium falciparum carbonic anhydrase 0.1387 0.5017 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2667 0.2667
Echinococcus granulosus carbonic anhydrase II 0.2562 1 1
Mycobacterium ulcerans carbonic anhydrase 0.2427 0.9431 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0041 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 0.1413 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. 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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