TDR Targets

Basic information

Technical information

TDR Targets ID: 1639488
Name: 3,5-bis[(4-methylsulfanylphenyl)methylidene]p iperidin-4-one
MW: 367.528 | Formula: C21H21NOS2
H donors: 1 H acceptors: 1 LogP: 4.19 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccc(cc1)/C=C/1\CNC/C(=C\c2ccc(cc2)SC)/C1=O
InChi: 1S/C21H21NOS2/c1-24-19-7-3-15(4-8-19)11-17-13-22-14-18(21(17)23)12-16-5-9-20(25-2)10-6-16/h3-12,22H,13-14H2,1-2H3/b17-11+,18-12+
InChiKey: YFMYNOUCTKNNOG-JYFOCSDGSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(3E,5E)-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one
3,5-bis[(4-methylsulfanylphenyl)methylene]piperidin-4-one
(3E,5E)-3,5-bis[(4-methylsulfanylphenyl)methylene]piperidin-4-one
3,5-bis[[4-(methylthio)phenyl]methylene]-4-piperidinone
(3E,5E)-3,5-bis[[4-(methylthio)phenyl]methylene]-4-piperidinone
3,5-bis[4-(methylthio)benzylidene]-4-piperidone
(3E,5E)-3,5-bis[4-(methylthio)benzylidene]-4-piperidone
NCI60_005644

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	sphingosine kinase 1	0.0717	1	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0429	0.4348	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0429	0.4348	0.4297
Schistosoma mansoni	serine/threonine-protein kinase	0.0429	0.4348	0.4297
Trichomonas vaginalis	AGC family protein kinase	0.0637	0.8425	1
Echinococcus multilocularis	nervana 2	0.0407	0.3915	0.386
Entamoeba histolytica	hypothetical protein, conserved	0.0717	1	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0637	0.8425	0.5
Giardia lamblia	Kinase, AGC PKA	0.0412	0.4005	0.5
Entamoeba histolytica	protein kinase 2, putative	0.0412	0.4005	0.3951
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.062	0.8082	0.8064
Echinococcus granulosus	nervana 2	0.0407	0.3915	0.386
Trichomonas vaginalis	AGC family protein kinase	0.0637	0.8425	1
Loa Loa (eye worm)	hypothetical protein	0.0717	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0212	0.009	0.0107
Brugia malayi	Protein kinase domain containing protein	0.0637	0.8425	1
Mycobacterium ulcerans	hypothetical protein	0.0717	1	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0212	0.009	0.0107
Entamoeba histolytica	protein kinase, putative	0.062	0.8082	0.8064
Echinococcus granulosus	serine threonine protein kinase nrc	0.0412	0.4005	0.3951
Entamoeba histolytica	protein kinase, putative	0.0637	0.8425	0.841
Schistosoma mansoni	sphingosine kinase A B	0.0717	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0637	0.8425	1
Trichomonas vaginalis	AGC family protein kinase	0.0637	0.8425	1
Echinococcus multilocularis	nervana 2	0.0407	0.3915	0.386
Mycobacterium tuberculosis	Conserved protein	0.0717	1	0.5
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0407	0.3915	0.386
Entamoeba histolytica	protein kinase, putative	0.0637	0.8425	0.841
Schistosoma mansoni	sphingoid long chain base kinase	0.0717	1	1
Echinococcus granulosus	Glutaredoxin protein 5	0.0407	0.3915	0.386
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0412	0.4005	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0637	0.8425	1
Trichomonas vaginalis	AGC family protein kinase	0.0637	0.8425	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0429	0.4348	0.4297
Toxoplasma gondii	AGC kinase	0.062	0.8082	0.5
Echinococcus multilocularis	Glutaredoxin protein 5	0.0407	0.3915	0.386
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0412	0.4005	0.3951
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0412	0.4005	0.5
Echinococcus granulosus	nervana 2	0.0407	0.3915	0.386
Trichomonas vaginalis	AGC family protein kinase	0.023	0.0433	0.0514
Brugia malayi	p70 ribosomal S6 kinase beta	0.062	0.8082	0.9589
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0429	0.4348	0.4297
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0412	0.4005	0.3951
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0407	0.3915	0.386
Echinococcus granulosus	serine/threonine protein kinase	0.0429	0.4348	0.4297
Trichomonas vaginalis	AGC family protein kinase	0.0637	0.8425	1
Trypanosoma cruzi	Protein kinase B	0.0429	0.4348	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0429	0.4348	0.4297
Trichomonas vaginalis	AGC family protein kinase	0.0212	0.009	0.0107
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0637	0.8425	0.841

Activities

No activities found for this compound.

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

ChEMBL: CHEMBL2008830

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1639488