Detailed information for compound 318675

Basic information

Technical information
  • TDR Targets ID: 318675
  • Name: 2,4-dimethyl-3-(3-morpholin-4-ylpropoxy)-2H-t hiophen-5-one
  • MW: 271.376 | Formula: C13H21NO3S
  • H donors: 0 H acceptors: 1 LogP: 1.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1SC(=O)C(=C1OCCCN1CCOCC1)C
  • InChi: 1S/C13H21NO3S/c1-10-12(11(2)18-13(10)15)17-7-3-4-14-5-8-16-9-6-14/h11H,3-9H2,1-2H3
  • InChiKey: ILZQGTBWJUOGDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,4-dimethyl-3-(3-morpholinopropoxy)-2H-thiophen-5-one
  • 3,5-dimethyl-4-(3-morpholin-4-ylpropoxy)-5H-thiophen-2-one
  • 3,5-dimethyl-4-(3-morpholinopropoxy)-5H-thiophen-2-one
  • 2(5H)-Thiophenone, 3,5-dimethyl-4-[3-(4-morpholinyl)propoxy]-
  • AIDS-227281
  • AIDS227281

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
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0059 0.0071 0.5
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0852 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0054 0 0.5
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0059 0.0071 0.0223
Leishmania major hypothetical protein, conserved 0.0309 0.3204 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0059 0.0071 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0059 0.0071 1
Giardia lamblia GTOR 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0059 0.0071 0.0232
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0059 0.0071 0.5
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0059 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.03 0.3081 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0059 0.0071 0.5
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0059 0.0071 0.0232
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0059 0.0071 0.0223
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0059 0.0071 0.0233
Trypanosoma cruzi target of rapamycin kinase 3 0.0059 0.0071 0.0233
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0059 0.0071 0.0071
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0059 0.0071 0.0232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0059 0.0071 0.0233
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0059 0.0071 0.0233
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Loa Loa (eye worm) hypothetical protein 0.03 0.3081 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.03 0.3081 1
Trypanosoma cruzi hypothetical protein, conserved 0.0298 0.306 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Onchocerca volvulus 0.0268 0.2689 0.8727
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Leishmania major phosphatidylinositol 3-kinase, putative 0.0059 0.0071 0.0223
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0059 0.0071 0.0071
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0059 0.0071 0.5
Onchocerca volvulus 0.03 0.3081 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0059 0.0071 0.0232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0059 0.0071 0.0233
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0059 0.0071 0.0232
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0059 0.0071 0.0223
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0059 0.0071 0.0223
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0059 0.0071 0.0071
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0054 0 0.5
Brugia malayi Trypsin family protein 0.03 0.3081 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0071 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0059 0.0071 0.0232
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.03 0.3081 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 16 ug ml-1 Minimum inhibitory concentration against Mycobacterium tuberculosis H37Rv ATCC 27294 ChEMBL. 15780635
MIC (functional) > 16 ug ml-1 Minimum inhibitory concentration against Mycobacterium tuberculosis sensitive clinical isolates ChEMBL. 15780635
MIC (functional) > 16 ug ml-1 Minimum inhibitory concentration against Mycobacterium tuberculosis resistant clinical isolates ChEMBL. 15780635
MIC (functional) > 16 ug ml-1 Minimum inhibitory concentration against Mycobacterium avium ATCC 49601 ChEMBL. 15780635
MIC (functional) > 16 ug ml-1 Minimum inhibitory concentration against Mycobacterium intracellulare ATCC 13950 ChEMBL. 15780635
MIC (functional) > 16 ug ml-1 Minimum inhibitory concentration against Mycobacterium tuberculosis H37Rv ATCC 27294 ChEMBL. 15780635
MIC (functional) > 16 ug ml-1 Minimum inhibitory concentration against Mycobacterium tuberculosis sensitive clinical isolates ChEMBL. 15780635
MIC (functional) > 16 ug ml-1 Minimum inhibitory concentration against Mycobacterium tuberculosis resistant clinical isolates ChEMBL. 15780635

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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