TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 336.426 | Formula: C18H28N2O4
H donors: 3 H acceptors: 3 LogP: 0.83 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCOc1ccc(cc1)NC(=O)[C@H](CC(=O)O)N
InChi: 1S/C18H28N2O4/c1-2-3-4-5-6-7-12-24-15-10-8-14(9-11-15)20-18(23)16(19)13-17(21)22/h8-11,16H,2-7,12-13,19H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChiKey: YXZLBQTXTXILMV-INIZCTEOSA-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-1-phosphate receptor 3	Starlite/ChEMBL	References
Homo sapiens	sphingosine-1-phosphate receptor 1	Starlite/ChEMBL	References

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
Brugia malayi	hypothetical protein	0.0034	0.0129	0.0082
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0075	0.195	1
Onchocerca volvulus		0.0034	0.0129	0.0076
Schistosoma mansoni	sugar transporter	0.0034	0.0129	0.0082
Trypanosoma cruzi	hexose transporter, putative	0.0041	0.0439	0.1706
Echinococcus multilocularis	carboxylesterase 5A	0.0131	0.4436	0.471
Toxoplasma gondii	facilitative glucose transporter GT1	0.0243	0.936	1
Plasmodium falciparum	hexose transporter	0.0243	0.936	1
Brugia malayi	Carboxylesterase family protein	0.0131	0.4436	0.471
Onchocerca volvulus		0.0034	0.0129	0.0076
Toxoplasma gondii	sugar transporter ST2	0.0034	0.0129	0.0082
Onchocerca volvulus		0.0034	0.0129	0.0076
Toxoplasma gondii	transporter, major facilitator family protein	0.0034	0.0129	0.0082
Schistosoma mansoni	sugar transporter	0.0034	0.0129	0.0082
Onchocerca volvulus		0.0034	0.0129	0.0076
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0053	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0131	0.4436	0.471
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Echinococcus multilocularis	geminin	0.0184	0.676	0.7207
Brugia malayi	Sugar transporter family protein	0.0243	0.936	1
Onchocerca volvulus		0.0034	0.0129	0.0076
Giardia lamblia	Hexose transporter	0.0034	0.0129	0.5
Mycobacterium ulcerans	fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT	0.0034	0.0129	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Onchocerca volvulus		0.0034	0.0129	0.0076
Echinococcus granulosus	carboxylesterase 5A	0.0131	0.4436	0.474
Echinococcus granulosus	solute carrier family 22	0.0034	0.0129	0.0138
Brugia malayi	hypothetical protein	0.0034	0.0129	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0075	0.195	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Echinococcus multilocularis	solute carrier family 22	0.0034	0.0129	0.0082
Brugia malayi	Pre-SET motif family protein	0.0226	0.8618	0.9204
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0034	0.0129	0.0082
Onchocerca volvulus		0.0034	0.0129	0.0076
Echinococcus multilocularis	acetylcholinesterase	0.0131	0.4436	0.471
Echinococcus granulosus	acetylcholinesterase	0.0131	0.4436	0.474
Onchocerca volvulus		0.0034	0.0129	0.0076
Onchocerca volvulus		0.0034	0.0129	0.0076
Wolbachia endosymbiont of Brugia malayi	major facilitator superfamily permease	0.0034	0.0129	0.5
Trypanosoma brucei	glucose transporter, putative	0.0075	0.195	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0243	0.936	1
Trypanosoma brucei	glucose transporter, putative	0.0075	0.195	1
Onchocerca volvulus		0.009	0.2613	0.2574
Brugia malayi	major facilitator superfamily protein	0.0034	0.0129	0.0082
Echinococcus granulosus	Sugar transporter ERD6 protein	0.0034	0.0129	0.0138
Brugia malayi	Sugar transporter family protein	0.0034	0.0129	0.0082
Echinococcus multilocularis	acetylcholinesterase	0.0131	0.4436	0.471
Trypanosoma brucei	glucose transporter, putative	0.0075	0.195	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.009	0.2613	0.2751
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Giardia lamblia	Sugar-proton symporter	0.0034	0.0129	0.5
Brugia malayi	hypothetical protein	0.0034	0.0129	0.0082
Schistosoma mansoni	sugar transporter	0.0034	0.0129	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0131	0.4436	0.471
Brugia malayi	Major Facilitator Superfamily protein	0.0034	0.0129	0.0082
Trichomonas vaginalis	glucose transporter, putative	0.0075	0.195	0.1845
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Trichomonas vaginalis	sugar transporter, putative	0.0075	0.195	0.1845
Onchocerca volvulus		0.0034	0.0129	0.0076
Mycobacterium ulcerans	sugar transporter	0.0034	0.0129	0.5
Mycobacterium ulcerans	integral membrane transport protein	0.0034	0.0129	0.5
Mycobacterium ulcerans	sugar-transport integral membrane protein SugI	0.0034	0.0129	0.5
Trypanosoma brucei	glucose transporter, putative	0.0075	0.195	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0243	0.936	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Echinococcus multilocularis	solute carrier family 22	0.0034	0.0129	0.0082
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0075	0.195	1
Plasmodium vivax	sugar transporter, putative	0.0034	0.0129	0.0082
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0243	0.936	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.009	0.2613	0.2751
Trypanosoma cruzi	hexose transporter	0.0075	0.195	1
Onchocerca volvulus		0.0034	0.0129	0.0076
Trypanosoma brucei	glucose transporter, putative	0.0075	0.195	1
Schistosoma mansoni	hypothetical protein	0.0184	0.676	0.7207
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0243	0.936	1
Brugia malayi	Carboxylesterase family protein	0.0131	0.4436	0.471
Echinococcus granulosus	solute carrier family 22	0.0034	0.0129	0.0138
Echinococcus granulosus	solute carrier family 22	0.0034	0.0129	0.0138
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0243	0.936	1
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.195	0.1845
Loa Loa (eye worm)	acetylcholinesterase 1	0.0131	0.4436	0.471
Onchocerca volvulus		0.0034	0.0129	0.0076
Schistosoma mansoni	nuclear transcription factor X-box binding 1 (nfx1)	0.0034	0.0129	0.0082
Loa Loa (eye worm)	hypothetical protein	0.009	0.2613	0.2751
Schistosoma mansoni	sugar transporter	0.0034	0.0129	0.0082
Echinococcus granulosus	L aminoadipate semialdehyde	0.009	0.2613	0.2792
Trichomonas vaginalis	sugar transporter, putative	0.0075	0.195	0.1845
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0034	0.0129	0.0082
Trypanosoma cruzi	hexose transporter, putative	0.0075	0.195	1
Onchocerca volvulus		0.0034	0.0129	0.0076
Trichomonas vaginalis	sugar transporter, putative	0.0075	0.195	0.1845
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Onchocerca volvulus		0.0034	0.0129	0.0076
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0131	0.4436	0.471
Brugia malayi	major facilitator superfamily protein	0.0034	0.0129	0.0082
Schistosoma mansoni	glucose transport protein	0.0243	0.936	1
Onchocerca volvulus	Putative transporter	0.0034	0.0129	0.0076
Trypanosoma brucei	glucose transporter, putative	0.0075	0.195	1
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0243	0.936	1
Schistosoma mansoni	hypothetical protein	0.0184	0.676	0.7207
Onchocerca volvulus		0.0034	0.0129	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Echinococcus multilocularis	Sugar transporter ERD6 protein	0.0034	0.0129	0.0082
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0226	0.8618	0.9204
Trypanosoma brucei	glucose transporter 2A	0.0075	0.195	1
Mycobacterium tuberculosis	Probable dicarboxylic acid transport integral membrane protein KgtP (dicarboxylate transporter)	0.0034	0.0129	0.5
Loa Loa (eye worm)	sugar transporter	0.0034	0.0129	0.0082
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0243	0.936	1
Trypanosoma brucei	glucose transporter, putative	0.0075	0.195	1
Trypanosoma brucei	glucose transporter 1E	0.0075	0.195	1
Plasmodium vivax	hexose transporter	0.0243	0.936	1
Echinococcus granulosus	General substrate transporter	0.0209	0.7849	0.8386
Trichomonas vaginalis	conserved hypothetical protein	0.0243	0.936	0.9351
Echinococcus granulosus	geminin	0.0184	0.676	0.7223
Schistosoma mansoni	glucose transport protein	0.0243	0.936	1
Schistosoma mansoni	hypothetical protein	0.0243	0.936	1
Mycobacterium tuberculosis	Probable conserved integral membrane transport protein	0.0034	0.0129	0.5
Leishmania major	glucose transporter, lmgt2	0.0075	0.195	1
Trypanosoma brucei	glucose transporter, putative	0.0075	0.195	1
Brugia malayi	Major Facilitator Superfamily protein	0.0034	0.0129	0.0082
Brugia malayi	Sugar transporter family protein	0.0034	0.0129	0.0082
Trichomonas vaginalis	glucose transporter, putative	0.0075	0.195	0.1845
Schistosoma mansoni	glucose transport protein	0.0243	0.936	1
Leishmania major	glucose transporter, lmgt3	0.0075	0.195	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.009	0.2613	0.2751
Onchocerca volvulus		0.0034	0.0129	0.0076
Echinococcus multilocularis	synaptic vesicle 2 protein	0.0034	0.0129	0.0082
Schistosoma mansoni	glucose transporter	0.0034	0.0129	0.0082
Toxoplasma gondii	sugar transporter ST3	0.0034	0.0129	0.0082
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0243	0.936	1
Toxoplasma gondii	sugar transporter ST1	0.0034	0.0129	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Echinococcus multilocularis	solute carrier family 22	0.0034	0.0129	0.0082
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0075	0.195	1
Trypanosoma cruzi	hexose transporter, putative	0.0075	0.195	1
Echinococcus granulosus	acetylcholinesterase	0.0131	0.4436	0.474
Echinococcus granulosus	synaptic vesicle 2 protein	0.0034	0.0129	0.0138
Brugia malayi	Major Facilitator Superfamily protein	0.0034	0.0129	0.0082
Trichomonas vaginalis	set domain proteins, putative	0.0257	1	1
Leishmania major	glucose transporter, lmgt1	0.0075	0.195	1
Echinococcus multilocularis	solute carrier family 22	0.0034	0.0129	0.0082
Loa Loa (eye worm)	sugar transporter	0.0243	0.936	1
Loa Loa (eye worm)	carboxylesterase	0.0131	0.4436	0.471
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Echinococcus multilocularis	General substrate transporter	0.0209	0.7849	0.8377
Trypanosoma cruzi	hexose transporter, putative	0.0075	0.195	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082
Echinococcus granulosus	solute carrier family 22	0.0034	0.0129	0.0138
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.195	0.1845
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0129	0.0082

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 57 %	Immunomodulatory activity in C57Bl/6 mouse assessed as induction of lymphopenia at 10 mg/kg, po measured after 6 hrs	ChEMBL.	23245510
EC50 (functional)	= 164 nM	Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding	ChEMBL.	23245510
EC50 (functional)	= 1800 nM	Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding	ChEMBL.	23245510
IC50 (binding)	= 14.4 nM	Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis	ChEMBL.	23245510
IC50 (binding)	= 1050 nM	Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis	ChEMBL.	23245510

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: CHEMBL2315814

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 1741875