TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.451 | Formula: C20H31FN3O3P
H donors: 2 H acceptors: 3 LogP: 6.19 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCc1ccc(cc1)CC[C@@](/C=C/P(=O)(O)O)(N=[N+]=[N-])CF
InChi: 1S/C20H31FN3O3P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(17-21,23-24-22)15-16-28(25,26)27/h9-12,15-16H,2-8,13-14,17H2,1H3,(H2,25,26,27)/b16-15+/t20-/m0/s1
InChiKey: MBMZIIAGSNNZAJ-APHAIJBRSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	sphingosine kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00901 diacylglycerol kinase [EC2.7.1.107], putative	Get druggable targets OG5_128162	All targets in OG5_128162
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128162	All targets in OG5_128162
Schistosoma mansoni	sphingoid long chain base kinase	Get druggable targets OG5_128162	All targets in OG5_128162
Echinococcus multilocularis	sphingosine kinase 1	Get druggable targets OG5_128162	All targets in OG5_128162
Schistosoma mansoni	sphingosine kinase A B	Get druggable targets OG5_128162	All targets in OG5_128162
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128162	All targets in OG5_128162
Candida albicans	similar to S. cerevisiae LCB4 (YOR171C) sphingoid long chain base (LCB) kinase	Get druggable targets OG5_128162	All targets in OG5_128162
Echinococcus granulosus	sphingosine kinase 1	Get druggable targets OG5_128162	All targets in OG5_128162
Candida albicans	similar to S. cerevisiae LCB4 (YOR171C) sphingoid long chain base (LCB) kinase	Get druggable targets OG5_128162	All targets in OG5_128162
Mycobacterium tuberculosis	Conserved protein	Get druggable targets OG5_128162	All targets in OG5_128162
Entamoeba histolytica	hypothetical protein, conserved	Get druggable targets OG5_128162	All targets in OG5_128162

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
Brugia malayi	Histone deacetylase family protein	0.0227	1	1
Leishmania major	beta tubulin	0.0133	0.462	0.462
Loa Loa (eye worm)	BEN-1 protein	0.0133	0.462	0.462
Trypanosoma brucei	histone deacetylase 4	0.0227	1	1
Leishmania major	beta tubulin	0.0133	0.462	0.462
Loa Loa (eye worm)	hypothetical protein	0.0227	1	1
Leishmania major	beta tubulin	0.0133	0.462	0.462
Leishmania major	histone deacetylase, putative	0.0227	1	1
Schistosoma mansoni	tubulin subunit beta	0.0133	0.462	0.462
Schistosoma mansoni	tubulin subunit beta	0.0133	0.462	0.462
Echinococcus multilocularis	Tubulin beta 2C chain	0.0133	0.462	0.462
Echinococcus granulosus	Tubulin beta 2C chain	0.0133	0.462	0.462
Loa Loa (eye worm)	beta-tubulin	0.0133	0.462	0.462
Leishmania major	histone deacetylase, putative	0.0227	1	1
Plasmodium vivax	histone deacetylase, putative	0.0227	1	1
Brugia malayi	Tubulin beta-1 chain	0.0133	0.462	0.462
Loa Loa (eye worm)	tubulin beta-2A chain	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Plasmodium vivax	tubulin beta chain, putative	0.0133	0.462	0.462
Schistosoma mansoni	sphingosine kinase A B	0.0185	0.7587	0.7587
Loa Loa (eye worm)	tubulin beta chain	0.0133	0.462	0.462
Echinococcus granulosus	beta tubulin	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Echinococcus granulosus	tubulin beta 4A class IVa	0.0133	0.462	0.462
Echinococcus granulosus	Tubulin beta 2C chain	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Trypanosoma cruzi	beta tubulin, putative	0.0133	0.462	0.462
Echinococcus multilocularis	sphingosine kinase 1	0.0185	0.7587	0.7587
Echinococcus multilocularis	Tubulin beta 2C chain	0.0133	0.462	0.462
Mycobacterium tuberculosis	Conserved protein	0.0185	0.7587	0.5
Schistosoma mansoni	histone deacetylase 4 5	0.0227	1	1
Echinococcus granulosus	histone deacetylase	0.0227	1	1
Trypanosoma cruzi	histone deacetylase, putative	0.0227	1	1
Trypanosoma cruzi	histone deacetylase, putative	0.0227	1	1
Toxoplasma gondii	beta tubulin	0.0133	0.462	0.462
Schistosoma mansoni	histone deacetylase hda2	0.0227	1	1
Entamoeba histolytica	hypothetical protein, conserved	0.0185	0.7587	1
Schistosoma mansoni	tubulin subunit beta	0.0133	0.462	0.462
Trypanosoma cruzi	histone deacetylase, putative	0.0227	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0133	0.462	0.462
Echinococcus granulosus	Tubulin beta 2C chain	0.0133	0.462	0.462
Giardia lamblia	Beta tubulin	0.0133	0.462	1
Trichomonas vaginalis	tubulin, putative	0.0133	0.462	1
Leishmania major	beta tubulin	0.0133	0.462	0.462
Echinococcus multilocularis	histone deacetylase 6	0.0227	1	1
Entamoeba histolytica	tubulin family protein	0.0133	0.462	0.609
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Schistosoma mansoni	tubulin subunit beta	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Loa Loa (eye worm)	BEN-1 protein	0.0133	0.462	0.462
Echinococcus granulosus	histone deacetylase 7	0.0227	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0133	0.462	0.462
Echinococcus multilocularis	beta tubulin	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Echinococcus multilocularis	histone deacetylase 6	0.0227	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0133	0.462	0.462
Echinococcus granulosus	tubulin beta 1 chain	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Echinococcus granulosus	sphingosine kinase 1	0.0185	0.7587	0.7587
Giardia lamblia	Beta tubulin	0.0133	0.462	1
Schistosoma mansoni	histone deacetylase 4 5	0.0227	1	1
Giardia lamblia	Beta tubulin	0.0133	0.462	1
Leishmania major	beta tubulin	0.0133	0.462	0.462
Echinococcus multilocularis	tubulin subunit beta	0.0133	0.462	0.462
Echinococcus multilocularis	histone deacetylase	0.0227	1	1
Loa Loa (eye worm)	hypothetical protein	0.0185	0.7587	0.7587
Leishmania major	beta tubulin	0.0133	0.462	0.462
Schistosoma mansoni	sphingoid long chain base kinase	0.0185	0.7587	0.7587
Leishmania major	beta tubulin	0.0133	0.462	0.462
Trypanosoma brucei	beta tubulin	0.0133	0.462	0.462
Echinococcus granulosus	beta tubulin	0.0133	0.462	0.462
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0133	0.462	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0133	0.462	0.462
Echinococcus granulosus	tubulin subunit beta	0.0133	0.462	0.462
Echinococcus granulosus	histone deacetylase 6	0.0227	1	1
Plasmodium falciparum	histone deacetylase 2	0.0227	1	1
Trypanosoma brucei	beta tubulin	0.0133	0.462	0.462
Trichomonas vaginalis	tubulin beta chain, putative	0.0133	0.462	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0133	0.462	0.462
Echinococcus multilocularis	tubulin beta 1 chain	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Toxoplasma gondii	histone deacetylase HDAC1	0.0227	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0133	0.462	1
Echinococcus multilocularis	histone deacetylase 7	0.0227	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0133	0.462	1
Plasmodium falciparum	tubulin beta chain	0.0133	0.462	0.462
Trichomonas vaginalis	tubulin gamma chain, putative	0.0133	0.462	1
Trypanosoma brucei	histone deacetylase 3	0.0227	1	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0227	1	1
Echinococcus granulosus	histone deacetylase 6	0.0227	1	1
Echinococcus granulosus	histone deacetylase 6	0.0227	1	1
Trypanosoma brucei	histone deacetylase, putative	0.0227	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0227	1	1
Trypanosoma brucei	beta tubulin	0.0133	0.462	0.462
Schistosoma mansoni	tubulin subunit beta	0.0133	0.462	0.462
Brugia malayi	beta-tubulin, identical	0.0133	0.462	0.462
Echinococcus multilocularis	Tubulin beta 2C chain	0.0133	0.462	0.462
Trypanosoma brucei	beta tubulin	0.0133	0.462	0.462
Echinococcus multilocularis	Tubulin beta 2C chain	0.0133	0.462	0.462
Plasmodium vivax	histone deacetylase 2, putative	0.0227	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0133	0.462	0.462
Mycobacterium ulcerans	hypothetical protein	0.0185	0.7587	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0133	0.462	0.462
Entamoeba histolytica	tubulin family protein	0.0133	0.462	0.609
Loa Loa (eye worm)	hypothetical protein	0.0227	1	1
Leishmania major	beta tubulin	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Leishmania major	beta tubulin	0.0133	0.462	0.462
Loa Loa (eye worm)	histone deacetylase	0.0227	1	1
Schistosoma mansoni	tubulin subunit beta	0.0133	0.462	0.462
Echinococcus multilocularis	beta tubulin	0.0133	0.462	0.462
Plasmodium falciparum	histone deacetylase, putative	0.0227	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 30 %	Activation of recombinant GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate at 50 uM after 30 mins by Cerenkov counting analysis relative to control	ChEMBL.	23541833
EC50 (binding)	= 5.7 uM	Activation of recombinant GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins by Cerenkov counting analysis	ChEMBL.	23541833

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: CHEMBL2376443

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1766665