Detailed information for compound 1446282

Basic information

Technical information
  • TDR Targets ID: 1446282
  • Name: (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridi n-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
  • MW: 312.409 | Formula: C16H12N2OS2
  • H donors: 0 H acceptors: 2 LogP: 3.83 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)c1cccnc1
  • InChi: 1S/C16H12N2OS2/c1-11-4-6-12(7-5-11)9-14-15(19)18(16(20)21-14)13-3-2-8-17-10-13/h2-10H,1H3/b14-9-
  • InChiKey: ROKQKIDRUDIHEA-ZROIWOOFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
  • (5Z)-5-[(4-methylphenyl)methylene]-3-(3-pyridyl)-2-thioxo-thiazolidin-4-one
  • 5-[(4-methylphenyl)methylene]-3-(3-pyridyl)-2-thioxo-thiazolidin-4-one
  • (5Z)-5-[(4-methylphenyl)methylene]-3-(3-pyridyl)-2-thioxo-4-thiazolidinone
  • 5-[(4-methylphenyl)methylene]-3-(3-pyridyl)-2-thioxo-4-thiazolidinone
  • (5Z)-5-(4-methylbenzylidene)-3-(3-pyridyl)-2-thioxo-thiazolidin-4-one
  • 5-(4-methylbenzylidene)-3-(3-pyridyl)-2-thioxo-thiazolidin-4-one
  • MLS001018996
  • SMR000363404
  • ZINC01255217
  • T0513-9024

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0911 1 1
Trypanosoma brucei katanin, putative 0.0047 0.0432 0.0042
Giardia lamblia AAA family ATPase 0.0545 0.595 1
Loa Loa (eye worm) vesicle-fusing ATPase 0.0534 0.5829 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0725 0.0364
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0725 0.0717
Leishmania major katanin-like protein,serine peptidase, Clan SJ, family S16, putative 0.0047 0.0432 0.0042
Loa Loa (eye worm) vps4b-prov protein 0.0047 0.0432 0.0691
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0725 0.0595
Mycobacterium tuberculosis Putative conserved ATPase 0.0545 0.595 1
Loa Loa (eye worm) hypothetical protein 0.0534 0.5829 1
Trypanosoma brucei katanin, putative 0.0047 0.0432 0.0042
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0725 0.0595
Leishmania major vacuolar protein sorting-associated protein 4 0.0047 0.0432 0.0042
Echinococcus granulosus cpg binding protein 0.0037 0.0319 0.0311
Echinococcus multilocularis vacuolar protein sorting associated protein 4A 0.0047 0.0432 0.0424
Trypanosoma brucei metalloprotease, putative 0.0047 0.0432 0.0042
Trypanosoma brucei vesicular transport protein (CDC48 homologue), putative 0.0047 0.0432 0.0042
Entamoeba histolytica cdc48-like protein, putative 0.0864 0.9481 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0032 0.0023
Schistosoma mansoni cpg binding protein 0.0037 0.0319 0.0311
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0625
Echinococcus multilocularis geminin 0.0205 0.2178 0.2172
Schistosoma mansoni cpg binding protein 0.0037 0.0319 0.0311
Toxoplasma gondii katanin-like family protein 0.0047 0.0432 0.004
Trichomonas vaginalis skd/vacuolar sorting, putative 0.0047 0.0432 0.0432
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0725 0.0595
Brugia malayi fidgetin protein 0.0047 0.0432 0.0693
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0394 0.0628
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0625
Schistosoma mansoni hypothetical protein 0.0047 0.0432 0.0424
Plasmodium vivax cell division cycle ATPase, putative 0.033 0.3565 0.349
Trichomonas vaginalis esterase, putative 0.0043 0.0394 0.0394
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2988 0.4669
Trypanosoma cruzi katanin-like protein, putative 0.0047 0.0432 0.0042
Trypanosoma brucei katanin, putative 0.0047 0.0432 0.0042
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0725 0.0595
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0911 1 1
Brugia malayi vesicle-fusing ATPase 0.0534 0.5829 1
Brugia malayi ATPase, AAA family protein 0.0047 0.0432 0.0693
Echinococcus granulosus geminin 0.0205 0.2178 0.2172
Echinococcus granulosus fidgetin protein 1 0.0047 0.0432 0.0424
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0725 0.0717
Schistosoma mansoni hypothetical protein 0.0205 0.2178 0.2172
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0911 1 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0394 0.5
Trichomonas vaginalis skd/vacuolar sorting, putative 0.0047 0.0432 0.0432
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0394 0.0386
Trypanosoma cruzi Valosin-containing protein, putative 0.0864 0.9481 1
Onchocerca volvulus 0.0043 0.0394 0.01
Echinococcus granulosus microtubule associated protein 2 0.0833 0.9139 0.9138
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0911 1 1
Loa Loa (eye worm) fidgetin protein 0.0047 0.0432 0.0691
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0864 0.9481 0.948
Toxoplasma gondii cell division protein CDC48CY 0.0911 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0625
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0625
Brugia malayi CXXC zinc finger family protein 0.0035 0.0297 0.046
Brugia malayi valosin containing protein 0.0534 0.5829 1
Trypanosoma cruzi vesicular transport protein (CDC48 homologue), putative 0.0047 0.0432 0.0042
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0625
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0377 0.4084 0.4079
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0864 0.9481 1
Toxoplasma gondii cell division protein CDC48AP 0.0545 0.595 0.5783
Echinococcus granulosus vacuolar protein sorting associated protein 4A 0.0047 0.0432 0.0424
Mycobacterium ulcerans ATPase 0.0545 0.595 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.064 0.0256
Trypanosoma cruzi katanin, putative 0.0047 0.0432 0.0042
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0297 0.0457
Onchocerca volvulus 0.0043 0.0394 0.01
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0727 0.072
Brugia malayi SAP1 protein 0.0047 0.0432 0.0693
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0377 0.4084 0.6992
Trichomonas vaginalis spastin, putative 0.0047 0.0432 0.0432
Trypanosoma brucei katanin, putative 0.0047 0.0432 0.0042
Loa Loa (eye worm) beta-lactamase 0.0043 0.0394 0.0625
Echinococcus multilocularis cpg binding protein 0.0037 0.0319 0.0311
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0864 0.9481 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0394 0.0394
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0032 0.0023
Trypanosoma brucei Valosin-containing protein 0.0864 0.9481 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0394 0.0625
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0725 0.0717
Trypanosoma cruzi katanin, putative 0.0047 0.0432 0.0042
Onchocerca volvulus 0.0043 0.0394 0.01
Brugia malayi vps4b-prov protein 0.0047 0.0432 0.0693
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0625
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0864 0.9481 1
Trypanosoma cruzi katanin-like protein, putative 0.0047 0.0432 0.0042
Trypanosoma brucei vacuolar protein sorting-associated protein 4, putative 0.0047 0.0432 0.0042
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0394 0.0394
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0215 0.2298 0.2298
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0394 0.0386
Schistosoma mansoni cpg binding protein 0.0035 0.0297 0.0289
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.9139 0.9138
Brugia malayi beta-lactamase family protein 0.0043 0.0394 0.0628
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0377 0.4084 0.4079
Loa Loa (eye worm) ATPase 0.0047 0.0432 0.0691
Echinococcus multilocularis katanin p60 ATPase containing subunit A1 0.0047 0.0432 0.0424
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0394 0.0394
Trichomonas vaginalis AAA ATPase, putative 0.0047 0.0432 0.0432
Trypanosoma cruzi katanin, putative 0.0047 0.0432 0.0042
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0394 0.0394
Echinococcus granulosus katanin p60 ATPase containing subunit A1 0.0047 0.0432 0.0424
Schistosoma mansoni hypothetical protein 0.0205 0.2178 0.2172
Leishmania major katanin, putative,serine peptidase, Clan SJ, family S16, putative 0.0047 0.0432 0.0042
Brugia malayi beta-lactamase family protein 0.0043 0.0394 0.0628
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.9139 0.9138
Loa Loa (eye worm) VCP protein 0.0377 0.4084 0.6991
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0394 0.0386
Echinococcus multilocularis fidgetin protein 1 0.0047 0.0432 0.0424
Trypanosoma cruzi katanin, putative 0.0047 0.0432 0.0042
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0394 0.0394
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0215 0.2298 0.2298
Trypanosoma cruzi metalloprotease, putative 0.0047 0.0432 0.0042
Trypanosoma cruzi vacuolar protein sorting-associated protein 4, putative 0.0047 0.0432 0.0042
Leishmania major katanin-like protein,serine peptidase, Clan SJ, family S16, putative 0.0047 0.0432 0.0042
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0725 0.0344
Brugia malayi beta-lactamase 0.0043 0.0394 0.0628
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0864 0.9481 1
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0545 0.595 0.5783
Mycobacterium leprae Probable lipase LipE 0.0043 0.0394 0.5
Trichomonas vaginalis AAA ATPase, putative 0.0047 0.0432 0.0432
Schistosoma mansoni skd/vacuolar sorting 0.0047 0.0432 0.0424
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0394 0.0386
Trypanosoma cruzi vacuolar transport protein 4A, putative 0.0047 0.0432 0.0042
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0725 0.0717
Trypanosoma cruzi katanin, putative 0.0047 0.0432 0.0042

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1582 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5929 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) = 3.9811 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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