TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.535 | Formula: C23H26FN3O2S
H donors: 3 H acceptors: 3 LogP: 4.14 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1C[C@@H](O)CCN1CCc1ccc(cc1)Nc1scc(n1)c1cccc(c1)F
InChi: 1S/C23H26FN3O2S/c24-18-3-1-2-17(12-18)22-15-30-23(26-22)25-19-6-4-16(5-7-19)8-10-27-11-9-21(29)13-20(27)14-28/h1-7,12,15,20-21,28-29H,8-11,13-14H2,(H,25,26)/t20-,21+/m1/s1
InChiKey: GDGDNJKYJBXPAM-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 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
Echinococcus granulosus	sphingosine kinase 1	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
Candida albicans	similar to S. cerevisiae LCB4 (YOR171C) sphingoid long chain base (LCB) 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
Schistosoma mansoni	sphingoid long chain base kinase	Get druggable targets OG5_128162	All targets in OG5_128162
Mycobacterium ulcerans	hypothetical 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
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1375	0.1375
Toxoplasma gondii	diacylglycerol kinase accessory domain (presumed) domain-containing protein	0.0014	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1375	0.1375
Entamoeba histolytica	hypothetical protein, conserved	0.0369	1	1
Echinococcus multilocularis	RUN	0.0019	0.0141	0.0141
Plasmodium vivax	vivapain-1	0.0111	0.2717	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1375	0.1375
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.295	0.295
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0141	0.0141
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0141	0.0141
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1375	0.1375
Schistosoma mansoni	rab6-interacting	0.0019	0.0141	0.0141
Trypanosoma cruzi	Diacylglycerol kinase catalytic domain containing protein, putative	0.0014	0	0.5
Trypanosoma cruzi	Sphingosine kinase	0.0014	0	0.5
Toxoplasma gondii	diacylglycerol kinase, putative	0.0014	0	0.5
Trichomonas vaginalis	sphingosine kinase, putative	0.0014	0	0.5
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0116	0.2863	0.2863
Plasmodium vivax	unspecified product	0.0111	0.2717	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1375	0.1375
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0141	0.0141
Leishmania major	diacylglycerol kinase, putative	0.0014	0	0.5
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0014	0	0.5
Trichomonas vaginalis	diacylglycerol kinase, epsilon, putative	0.0014	0	0.5
Trypanosoma brucei	RNA helicase, putative	0.0344	0.9284	1
Schistosoma mansoni	sphingosine kinase A B	0.0369	1	1
Echinococcus multilocularis	Polycystic kidney disease protein	0.0019	0.0141	0.0141
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0014	0	0.5
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0014	0	0.5
Schistosoma mansoni	rab6-interacting	0.0019	0.0141	0.0141
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1375	0.1375
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0014	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0369	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1375	0.1375
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.295	0.295
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1375	0.1375
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1375	0.1375
Schistosoma mansoni	loxhd1	0.0019	0.0141	0.0141
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0014	0	0.5
Plasmodium vivax	multidomain scavenger receptor, putative	0.0019	0.0141	0.0519
Mycobacterium tuberculosis	Conserved protein	0.0369	1	1
Plasmodium falciparum	LCCL domain-containing protein	0.0019	0.0141	0.0519
Brugia malayi	hypothetical protein	0.0019	0.0141	0.0478
Schistosoma mansoni	lipoxygenase	0.0116	0.2863	0.2863
Echinococcus multilocularis	sphingosine kinase 1	0.0369	1	1
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0014	0	0.5
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0116	0.2863	0.2863
Echinococcus granulosus	Polycystic kidney disease protein	0.0019	0.0141	0.0141
Leishmania major	diacylglycerol kinase-like protein	0.0014	0	0.5
Toxoplasma gondii	diacylglycerol kinase catalytic domain-containing protein	0.0014	0	0.5
Brugia malayi	TAR-binding protein	0.0063	0.1375	0.4661
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0111	0.2717	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0	0.5
Schistosoma mansoni	lipoxygenase	0.0081	0.1879	0.1879
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1375	0.4661
Onchocerca volvulus		0.0019	0.0141	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0	0.5
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0141	0.0141
Brugia malayi	hypothetical protein	0.0019	0.0141	0.0478
Onchocerca volvulus		0.0019	0.0141	1
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0014	0	0.5
Schistosoma mansoni	polycystin 1-related	0.0019	0.0141	0.0141
Plasmodium vivax	unspecified product	0.0103	0.2509	0.9236
Echinococcus granulosus	RUN	0.0019	0.0141	0.0141
Trypanosoma cruzi	Sphingosine kinase	0.0014	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0369	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0141	0.0141
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1375	0.1375
Leishmania major	hypothetical protein, conserved	0.0014	0	0.5
Trichomonas vaginalis	sphingosine kinase, putative	0.0014	0	0.5
Leishmania major	hypothetical protein, conserved	0.0014	0	0.5
Trichomonas vaginalis	bmru protein, putative	0.0014	0	0.5
Loa Loa (eye worm)	doublecortin family protein	0.0019	0.0141	0.0141
Brugia malayi	MH2 domain containing protein	0.0119	0.295	1
Schistosoma mansoni	sphingoid long chain base kinase	0.0369	1	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0141	0.0141
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0141	0.0141
Brugia malayi	Doublecortin family protein	0.0019	0.0141	0.0478
Schistosoma mansoni	hypothetical protein	0.0344	0.9284	0.9284
Brugia malayi	RNA binding protein	0.0063	0.1375	0.4661
Leishmania major	sphingosine kinase A, B, putative	0.0014	0	0.5
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0014	0	0.5
Trichomonas vaginalis	bmru protein, putative	0.0014	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 1.2 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)	= 0.32 uM	Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting	ChEMBL.	23845219
IC50 (binding)	> 5 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: CHEMBL2409882

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 1773047