TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 477.542 | Formula: C24H26F3N3O2S
H donors: 3 H acceptors: 3 LogP: 4.92 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1C[C@@H](O)CCN1CCc1ccc(cc1)Nc1scc(n1)c1cccc(c1)C(F)(F)F
InChi: 1S/C24H26F3N3O2S/c25-24(26,27)18-3-1-2-17(12-18)22-15-33-23(29-22)28-19-6-4-16(5-7-19)8-10-30-11-9-21(32)13-20(30)14-31/h1-7,12,15,20-21,31-32H,8-11,13-14H2,(H,28,29)/t20-,21+/m1/s1
InChiKey: JBIVMEZMEYVJHE-RTWAWAEBSA-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
Homo sapiens	sphingosine kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	sphingosine kinase 1	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
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
Mycobacterium ulcerans	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
Entamoeba histolytica	hypothetical protein, conserved	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
Schistosoma mansoni	sphingosine kinase A B	Get druggable targets OG5_128162	All targets in OG5_128162
Schistosoma japonicum	ko:K00901 diacylglycerol kinase [EC2.7.1.107], putative	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

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
Trypanosoma cruzi	Protein kinase B	0.548	0.6622	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.2663	0.3048	0.3048
Echinococcus multilocularis	nervana 2	0.522	0.6292	0.9491
Schistosoma mansoni	serine/threonine protein kinase	0.2721	0.3122	0.4602
Schistosoma mansoni	serine/threonine protein kinase	0.2721	0.3122	0.4602
Echinococcus granulosus	nervana 2	0.522	0.6292	0.9491
Trichomonas vaginalis	AGC family protein kinase	0.2721	0.3122	0.3122
Trichomonas vaginalis	AGC family protein kinase	0.8142	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.2721	0.3122	0.4602
Trichomonas vaginalis	AGC family protein kinase	0.2721	0.3122	0.3122
Echinococcus granulosus	serine/threonine protein kinase	0.548	0.6622	1
Trichomonas vaginalis	AGC family protein kinase	0.8142	1	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.2721	0.3122	0.4602
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.2721	0.3122	0.4602
Entamoeba histolytica	PH domain containing protein kinase, putative	0.548	0.6622	0.6622
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.2721	0.3122	0.3026
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.2721	0.3122	0.4602
Schistosoma mansoni	serine/threonine protein kinase	0.2721	0.3122	0.4602
Echinococcus multilocularis	serine:threonine protein kinase 38	0.2721	0.3122	0.4602
Trypanosoma brucei	rac serine-threonine kinase, putative	0.8142	1	1
Loa Loa (eye worm)	hypothetical protein	0.2721	0.3122	0.3026
Schistosoma mansoni	serine/threonine kinase	0.2721	0.3122	0.4602
Echinococcus multilocularis	protein kinase c iota type	0.2721	0.3122	0.4602
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.2721	0.3122	0.4602
Loa Loa (eye worm)	AGC/AKT protein kinase	0.8142	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.2721	0.3122	0.4602
Echinococcus multilocularis	Glutaredoxin protein 5	0.522	0.6292	0.9491
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.522	0.6292	0.9491
Echinococcus granulosus	Protein kinase C brain isozyme	0.2721	0.3122	0.4602
Echinococcus multilocularis	protein kinase c epsilon type	0.2721	0.3122	0.4602
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.2721	0.3122	0.3026
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.2721	0.3122	0.4602
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.026	0	0.5
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.5278	0.6366	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.7941	0.9744	0.9628
Mycobacterium ulcerans	hypothetical protein	0.0369	0.0138	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.2721	0.3122	0.4602
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.5278	0.6366	0.9614
Trichomonas vaginalis	AGC family protein kinase	0.8142	1	1
Mycobacterium tuberculosis	Conserved protein	0.0369	0.0138	0.5
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.2721	0.3122	0.4602
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.2721	0.3122	0.3026
Entamoeba histolytica	protein kinase, putative	0.7941	0.9744	0.9744
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.5278	0.6366	0.9606
Schistosoma mansoni	atypical protein kinase C	0.2721	0.3122	0.4602
Echinococcus granulosus	protein kinase c epsilon type	0.2721	0.3122	0.4602
Echinococcus granulosus	nervana 2	0.522	0.6292	0.9491
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.2721	0.3122	0.4602
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.2721	0.3122	0.4602
Entamoeba histolytica	protein kinase, putative	0.8142	1	1
Leishmania major	protein kinase, putative	0.026	0	0.5
Entamoeba histolytica	protein kinase, putative	0.8142	1	1
Trichomonas vaginalis	AGC family protein kinase	0.8142	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.548	0.6622	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.2721	0.3122	0.3026
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.522	0.6292	0.9491
Trichomonas vaginalis	AGC family protein kinase	0.2721	0.3122	0.3122
Leishmania major	protein kinase, putative	0.026	0	0.5
Echinococcus granulosus	NDR protein kinase	0.2721	0.3122	0.4602
Loa Loa (eye worm)	AGC/PKN protein kinase	0.2721	0.3122	0.3026
Echinococcus granulosus	Glutaredoxin protein 5	0.522	0.6292	0.9491
Leishmania major	serine/threonine-protein kinase a, putative	0.026	0	0.5
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.7941	0.9744	0.9741
Trichomonas vaginalis	AGC family protein kinase	0.8142	1	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.5278	0.6366	0.9606
Echinococcus granulosus	serine threonine protein kinase nrc	0.5278	0.6366	0.9606
Echinococcus multilocularis	nervana 2	0.522	0.6292	0.9491
Entamoeba histolytica	PH domain containing protein kinase, putative	0.548	0.6622	0.6622
Loa Loa (eye worm)	AGC/NDR protein kinase	0.2721	0.3122	0.3026
Toxoplasma gondii	AGC kinase	0.7941	0.9744	1
Echinococcus granulosus	protein kinase C gamma type	0.2721	0.3122	0.4602
Echinococcus multilocularis	serine:threonine protein kinase N2	0.2721	0.3122	0.4602
Entamoeba histolytica	hypothetical protein, conserved	0.0369	0.0138	0.0138
Schistosoma mansoni	serine/threonine-protein kinase	0.548	0.6622	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.2721	0.3122	0.4602
Echinococcus granulosus	protein kinase c iota type	0.2721	0.3122	0.4602
Echinococcus multilocularis	rac serine:threonine kinase	0.548	0.6622	1
Entamoeba histolytica	protein kinase 2, putative	0.5278	0.6366	0.6366
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.026	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.2923	0.3378	0.3378
Trichomonas vaginalis	AGC family protein kinase	0.8142	1	1
Leishmania major	folate/biopterin transporter, putative	0.026	0	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.2721	0.3122	0.4602
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.548	0.6622	1
Giardia lamblia	Kinase, AGC PKA	0.5278	0.6366	0.5
Entamoeba histolytica	protein kinase, putative	0.2721	0.3122	0.3122
Trichomonas vaginalis	AGC family protein kinase	0.8142	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.2721	0.3122	0.4602
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.5278	0.6366	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.12 uM	Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis	ChEMBL.	23845219
IC50 (binding)	= 0.005 uM	Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting	ChEMBL.	23845219
IC50 (binding)	= 0.17 uM	Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting	ChEMBL.	23845219

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: CHEMBL2409886

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 1773051