Detailed information for compound 1050577

Basic information

Technical information
  • TDR Targets ID: 1050577
  • Name: (5Z)-3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dim ethoxyphenyl)methylidene]-2-sulfanylidene-1,3 -thiazolidin-4-one
  • MW: 407.891 | Formula: C18H14ClNO4S2
  • H donors: 1 H acceptors: 2 LogP: 4.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/2\SC(=S)N(C2=O)c2cccc(c2)Cl)cc(c1O)OC
  • InChi: 1S/C18H14ClNO4S2/c1-23-13-6-10(7-14(24-2)16(13)21)8-15-17(22)20(18(25)26-15)12-5-3-4-11(19)9-12/h3-9,21H,1-2H3/b15-8-
  • InChiKey: GPDRCFKWKBDNIM-NVNXTCNLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
  • 3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one
  • (5Z)-3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one
  • 3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-2-thioxo-4-thiazolidinone
  • (5Z)-3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-2-thioxo-4-thiazolidinone
  • (5Z)-3-(3-chlorophenyl)-5-(4-hydroxy-3,5-dimethoxy-benzylidene)-2-thioxo-thiazolidin-4-one
  • 3-(3-chlorophenyl)-5-(4-hydroxy-3,5-dimethoxy-benzylidene)-2-thioxo-thiazolidin-4-one
  • (5Z)-3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
  • 3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
  • ZINC01023081
  • STK053559
  • CBMicro_030015

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus DnaC helicase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans replicative DNA helicase DnaB Get druggable targets OG5_131890 All targets in OG5_131890
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Chlamydia trachomatis replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Treponema pallidum replicative DNA helicase (dnaB) Get druggable targets OG5_131890 All targets in OG5_131890
Schistosoma mansoni Replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB Get druggable targets OG5_131890 All targets in OG5_131890
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 pyruvate kinase PykA 0.0034 0.0209 0.0225
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0209 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0145 0.1561 0.1557
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0012 0.0013
Entamoeba histolytica hypothetical protein 0.0037 0.0242 0.1911
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0082 0.0191
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0088 0.2049
Onchocerca volvulus 0.0051 0.0412 1
Schistosoma mansoni importin beta-1 0.003 0.0152 0.0159
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.0321 0.0317
Schistosoma mansoni pyruvate kinase 0.0034 0.0209 0.022
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0056 0.0052
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0012 0.0365
Leishmania major importin beta-1 subunit, putative 0.0024 0.0084 0.1779
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0209 1
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0209 1
Schistosoma mansoni hypothetical protein 0.0042 0.0302 0.032
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.0207
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0209 0.1571
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0152 0.7214
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0088 0.0322
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0103 0.1048 0.1123
Schistosoma mansoni Replicative DNA helicase 0.0778 0.9295 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.0081
Brugia malayi hypothetical protein 0.0037 0.0242 0.1911
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0209 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0321 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0088 0.2049
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0242 0.0588
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0209 0.0539
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0209 0.3748
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.0081
Plasmodium falciparum importin beta, putative 0.003 0.0152 0.7214
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0056 0.2525
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0317 0.3665 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.0081
Schistosoma mansoni hypothetical protein 0.0042 0.0302 0.032
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.0207
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0088 0.2049
Schistosoma mansoni ran 0.0022 0.0056 0.0056
Echinococcus granulosus snurportin 1 0.0317 0.3665 0.9062
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0084 0.1027
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0084 0.1779
Brugia malayi CHE-14 protein 0.0044 0.0321 0.2723
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0088 0.0081
Plasmodium falciparum pyruvate kinase 0.0034 0.0209 1
Echinococcus multilocularis importin subunit beta 1 0.003 0.0152 0.0148
Loa Loa (eye worm) hypothetical protein 0.0051 0.0412 0.1094
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0209 0.0539
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0088 0.0094
Mycobacterium ulcerans pyruvate kinase 0.0034 0.0209 0.0212
Mycobacterium leprae Probable pyruvate kinase PykA 0.0034 0.0209 0.0132
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.0321 0.0846
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0088 0.0322
Loa Loa (eye worm) hypothetical protein 0.0053 0.0441 0.1173
Loa Loa (eye worm) twinkle helicase 0.0222 0.2505 0.6824
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0088 0.0081
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0056 0.0121
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0088 0.0081
Echinococcus multilocularis pyruvate kinase 0.0034 0.0209 0.0205
Plasmodium vivax importin-beta 2, putative 0.003 0.0152 0.7214
Echinococcus multilocularis snurportin 1 0.0317 0.3665 0.3662
Echinococcus granulosus importin subunit beta 1 0.003 0.0152 0.0365
Giardia lamblia Pyruvate kinase 0.0034 0.0209 1
Treponema pallidum replicative DNA helicase (dnaB) 0.0778 0.9295 0.5
Echinococcus granulosus tumor protein p63 0.0348 0.4044 1
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0778 0.9295 1
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0209 0.3748
Loa Loa (eye worm) hypothetical protein 0.0024 0.0082 0.0191
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0084 0.1027
Schistosoma mansoni ran 0.0022 0.0056 0.0056
Echinococcus multilocularis tumor protein p63 0.0348 0.4044 0.4041
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0088 0.0322
Echinococcus granulosus Niemann Pick C1 protein 0.0145 0.1561 0.3853
Entamoeba histolytica hypothetical protein 0.0037 0.0242 0.1911
Echinococcus multilocularis protein patched 0.0044 0.0321 0.0317
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.0778 0.9295 1
Brugia malayi Importin beta-1 subunit 0.003 0.0152 0.0986
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0209 0.3748
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0088 0.0322
Loa Loa (eye worm) hypothetical protein 0.0034 0.0209 0.0539
Loa Loa (eye worm) hypothetical protein 0.003 0.0152 0.0383
Schistosoma mansoni patched 1 0.0044 0.0321 0.0341
Echinococcus multilocularis expressed conserved protein 0.0095 0.0954 0.0949
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.0321 0.0783
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0152 0.6273
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0778 0.9295 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0242 0.0256
Echinococcus granulosus Niemann Pick C1 protein 0.0101 0.1029 0.2535
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0152 0.6273
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0056 0.2525
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0209 0.1571
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0242 0.0256
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0012 0.0365
Schistosoma mansoni hypothetical protein 0.0317 0.3665 0.394
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0412 0.0438
Brugia malayi Niemann-Pick C1 protein precursor 0.0101 0.1029 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0242 0.0238
Brugia malayi RNA, U transporter 1 0.0084 0.0822 0.7869
Echinococcus multilocularis pyruvate kinase 0.0027 0.0121 0.0116
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.0207
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0084 0.1027
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0056 0.2525
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0056 0.0128
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0778 0.9295 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0088 0.0081
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0209 0.5772
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0209 0.5772
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0209 0.0539
Leishmania major pyruvate kinase 0.0034 0.0209 1
Chlamydia trachomatis pyruvate kinase 0.0034 0.0209 0.0212
Entamoeba histolytica hypothetical protein 0.0037 0.0242 0.1911
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0209 1
Echinococcus granulosus expressed conserved protein 0.0095 0.0954 0.2349
Echinococcus multilocularis Niemann Pick C1 protein 0.0101 0.1029 0.1025
Entamoeba histolytica hypothetical protein 0.0037 0.0242 0.1911
Echinococcus multilocularis pyruvate kinase 0.0034 0.0209 0.0205
Chlamydia trachomatis replicative DNA helicase 0.0778 0.9295 1
Leishmania major pyruvate kinase 0.0034 0.0209 1
Echinococcus granulosus Protein patched homolog 1 0.0044 0.0321 0.0783
Schistosoma mansoni hypothetical protein 0.0042 0.0302 0.032
Loa Loa (eye worm) hypothetical protein 0.0101 0.1029 0.2783
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0101 0.1029 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0088 0.0322
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0082 0.0265
Echinococcus multilocularis protein dispatched 1 0.005 0.0396 0.0392
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0209 1
Schistosoma mansoni hypothetical protein 0.0042 0.0302 0.032
Mycobacterium ulcerans hypothetical protein 0.0024 0.0088 0.0081
Echinococcus granulosus pyruvate kinase 0.0034 0.0209 0.0506
Schistosoma mansoni pyruvate kinase 0.0034 0.0209 0.022
Echinococcus granulosus pyruvate kinase 0.0034 0.0209 0.0506
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0088 0.0322
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0056 0.2525
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0088 0.0094
Entamoeba histolytica hypothetical protein 0.0024 0.0084 0.028
Loa Loa (eye worm) hypothetical protein 0.0044 0.0321 0.0846

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against human HeLa cells by MTT assay ChEMBL. 19477652
IC50 (binding) = 3 uM Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay ChEMBL. 19477652

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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