Detailed information for compound 257051

Basic information

Technical information
  • TDR Targets ID: 257051
  • Name: 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolid in-3-yl]-2-methylsulfinylethanone
  • MW: 329.435 | Formula: C14H19NO4S2
  • H donors: 0 H acceptors: 2 LogP: 2.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1OCC1SCCN1C(=O)C[S+](C)[O-]
  • InChi: 1S/C14H19NO4S2/c1-18-11-5-3-4-6-12(11)19-9-14-15(7-8-20-14)13(16)10-21(2)17/h3-6,14H,7-10H2,1-2H3
  • InChiKey: NZGIQBUNBPRDHK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[(2-methoxyphenoxy)methyl]thiazolidin-3-yl]-2-methylsulfinyl-ethanone
  • 1-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]-2-methylsulfinylethanone
  • 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-methylsulfinyl-ethanone
  • 161443-21-6
  • 2-((2-Methoxyphenoxy)methyl)-3-((methylsulfinyl)acetyl)thiazolidine
  • Thiazolidine, 2-((2-methoxyphenoxy)methyl)-3-((methylsulfinyl)acetyl)-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0063 0.0942
Brugia malayi glutaminase DH11.1 0.0295 0.1579 0.659
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0119 0.0561 0.0512
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.1698 0.3519
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.1698 0.3519
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0119 0.0561 0.8431
Trichomonas vaginalis set domain proteins, putative 0.0489 0.2709 0.5782
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1031 0.5855 1
Echinococcus multilocularis transcription factor Dp 1 0.0079 0.033 0.2741
Plasmodium vivax SET domain protein, putative 0.0062 0.0226 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0173 0.0871 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.056 0.3121 0.5207
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.0226 0.1354
Brugia malayi Pre-SET motif family protein 0.043 0.2364 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0137 0.0665 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Onchocerca volvulus 0.0173 0.0871 0.2596
Schistosoma mansoni glutaminase 0.0295 0.1579 1
Trichomonas vaginalis glutaminase, putative 0.0295 0.1579 0.3254
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0226 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.1698 1
Schistosoma mansoni lipoxygenase 0.0089 0.0384 0.1169
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.1698 0.3519
Trypanosoma brucei hypothetical protein, conserved 0.0049 0.015 0.2256
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0173 0.0871 0.3511
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0137 0.0665 0.2618
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.056 0.3121 0.3522
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0119 0.0561 0.5844
Echinococcus granulosus transcription factor Dp 1 0.0079 0.033 0.2741
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0127 0.0606 0.6456
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0137 0.0665 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0137 0.0665 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.056 0.3121 0.533
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0154 0.0762 0.1072
Loa Loa (eye worm) glutaminase 2 0.0295 0.1579 0.659
Schistosoma mansoni lipoxygenase 0.0127 0.0606 0.281
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0137 0.0665 0.3329
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0049 0.015 0.0256
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0119 0.0561 0.0958
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0213 0.1177
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.043 0.2364 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.0226 0.1354
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Treponema pallidum penicillin-binding protein (pbp-3) 0.1509 0.8629 0.8608
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0254 0.1341 0.2291
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1031 0.5855 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0154 0.0762 0.1301
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0119 0.0561 0.2165
Treponema pallidum fructose-bisphosphate aldolase 0.0315 0.1698 0.1571
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0111 0.0514 0.1962
Trypanosoma brucei DNA polymerase IV, putative 0.0044 0.0125 0.1881
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0321 0.1729 0.2954
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.1698 0.3519
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1031 0.5855 0.6738
Leishmania major phosphopantetheinyl transferase-like protein 0.0049 0.015 0.2256
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0137 0.0665 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0137 0.0665 0.2618
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1745 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Echinococcus granulosus L aminoadipate semialdehyde 0.0173 0.0871 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0063 0.0942
Trypanosoma brucei unspecified product 0.0037 0.0084 0.1261
Loa Loa (eye worm) glutaminase 0.0295 0.1579 0.659
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0049 0.015 0.0029
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1509 0.8629 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0119 0.0561 0.2474
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0084 0.1261
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0154 0.0762 0.0749
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0049 0.015 0.5
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0475 0.2623 0.448
Treponema pallidum penicillin-binding protein (pbp-2) 0.0814 0.4594 0.4512
Trichomonas vaginalis conserved hypothetical protein 0.0814 0.4594 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0315 0.1698 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0173 0.0871 0.4763
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0321 0.1729 0.1886
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0049 0.015 0.0029
Onchocerca volvulus 0.0489 0.2709 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0137 0.0665 0.7245
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0475 0.2623 0.4335
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.1698 0.3519
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0119 0.0561 0.5844
Brugia malayi Pre-SET motif family protein 0.0062 0.0226 0.071
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0127 0.0606 0.6456
Loa Loa (eye worm) hypothetical protein 0.0062 0.0226 0.071
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Chlamydia trachomatis transglycolase/transpeptidase 0.0795 0.4484 0.44
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.1698 0.3519
Mycobacterium ulcerans glutaminase 0.0295 0.1579 0.171
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0137 0.0665 0.7245
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0125 0.1881
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0814 0.4594 0.5255
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0321 0.1729 0.2768
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0226 0.1354
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0814 0.4594 0.779
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.1698 0.3519
Trypanosoma brucei DNA polymerase IV, putative 0.0044 0.0125 0.1881
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.1698 0.3519
Loa Loa (eye worm) hypothetical protein 0.0173 0.0871 0.3511
Treponema pallidum penicillin-binding protein (pbp-1) 0.1745 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0119 0.0561 0.0512
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0137 0.0665 0.3245
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.1698 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 10 mg kg-1 Inhibition of irritant electrically-induced coughing in guinea pig trachea following p.o. administration. ChEMBL. 7853344
ED50 (functional) = 25 mg kg-1 Antitussive activity by inhibition of irritant citric acid aerosol-induced coughing in guinea pig upon oral administration. ChEMBL. 7853344
LD50 (ADMET) > 1000 mg kg-1 Acute toxicity was determined in mice upon peroral administration ChEMBL. 7853344
LD50 (ADMET) > 1000 mg kg-1 Acute toxicity was determined in mice upon peroral administration ChEMBL. 7853344

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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