Detailed information for compound 952867

Basic information

Technical information
  • TDR Targets ID: 952867
  • Name: 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylid ene-1,3-thiazolidin-4-one
  • MW: 237.298 | Formula: C10H7NO2S2
  • H donors: 2 H acceptors: 2 LogP: 2.44 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1NC(=O)/C(=C/c2cccc(c2)O)/S1
  • InChi: 1S/C10H7NO2S2/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5-
  • InChiKey: ZCQNEHSJTBPNPT-YVMONPNESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5Z)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
  • 5-[(3-hydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
  • (5Z)-5-[(3-hydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
  • 5-[(3-hydroxyphenyl)methylene]-2-thioxo-4-thiazolidinone
  • (5Z)-5-[(3-hydroxyphenyl)methylene]-2-thioxo-4-thiazolidinone
  • (5Z)-5-(3-hydroxybenzylidene)-2-thioxo-thiazolidin-4-one
  • 5-(3-hydroxybenzylidene)-2-thioxo-thiazolidin-4-one
  • 37530-35-1
  • JoCBHF]XABABSJkrlUF{UK@DPBED
  • 5-(m-Hydroxybenzylidene)rhodanine
  • NSC15946
  • ZINC01231262

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens N-acetyltransferase 1 (arylamine N-acetyltransferase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans arylamine N-acetyltransferase Nat Get druggable targets OG5_131280 All targets in OG5_131280
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) Get druggable targets OG5_131280 All targets in OG5_131280
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 multilocularis microtubule associated protein 2 0.1228 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0117 0.0605 0.1688
Schistosoma mansoni microtubule-associated protein tau 0.1228 1 1
Plasmodium falciparum glycogen synthase kinase 3 0.0469 0.3586 1
Trypanosoma cruzi cdc2-related kinase 1 0.0117 0.0605 0.1688
Entamoeba histolytica protein kinase domain containing protein 0.0469 0.3586 1
Giardia lamblia Kinase, CMGC GSK 0.0469 0.3586 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0469 0.3586 1
Entamoeba histolytica protein kinase domain containing protein 0.0469 0.3586 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0117 0.0605 0.1688
Trypanosoma brucei cdc2-related kinase 3 0.0117 0.0605 0.1688
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0763 0.6069 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0117 0.0605 0.1688
Brugia malayi intracellular kinase 0.0469 0.3586 1
Echinococcus granulosus protein kinase shaggy 0.0469 0.3586 0.3173
Giardia lamblia Kinase, CMGC GSK 0.0469 0.3586 1
Brugia malayi cell division control protein 2 homolog 0.0117 0.0605 0.1688
Trichomonas vaginalis CMGC family protein kinase 0.0469 0.3586 1
Trypanosoma cruzi cdc2-related kinase 3 0.0117 0.0605 0.1688
Brugia malayi Cytochrome P450 family protein 0.0072 0.0227 0.0634
Onchocerca volvulus 0.0469 0.3586 0.5
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0469 0.3586 1
Trypanosoma brucei protein kinase, putative 0.0469 0.3586 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0117 0.0605 0.1688
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0469 0.3586 0.3173
Brugia malayi Protein kinase domain containing protein 0.0117 0.0605 0.1688
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0117 0.0605 0.1688
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0117 0.0605 0.1688
Trypanosoma brucei cdc2-related kinase 1 0.0117 0.0605 0.1688
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0469 0.3586 1
Trichomonas vaginalis CMGC family protein kinase 0.0469 0.3586 1
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.0763 0.6069 0.5
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0469 0.3586 0.3173
Trypanosoma cruzi cdc2-related kinase 1 0.0117 0.0605 0.1688
Echinococcus multilocularis protein kinase shaggy 0.0469 0.3586 0.3173
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0469 0.3586 0.3173
Loa Loa (eye worm) cytochrome P450 family protein 0.0072 0.0227 0.0634
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0469 0.3586 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0469 0.3586 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.0557 0.1554
Entamoeba histolytica protein kinase, putative 0.0469 0.3586 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0469 0.3586 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 uM Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method ChEMBL. 19059786
Inhibition (binding) = 15 % Inhibition of bovine plasma thrombin using Boc-Val-Pro-Arg-AMC as substrate at 25 uM preincubated for 15 mins measured after 10 mins by fluorimetric assay ChEMBL. 22077389
Inhibition (binding) < 40 % Inhibition of Pseudomonas aeruginosa recombinant NAT using isoniazid as substrate at 30 uM ChEMBL. 19059786

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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