TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.462 | Formula: C20H34NO4P
H donors: 4 H acceptors: 4 LogP: 0.87 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCc1ccc(cc1)CC[C@](/C=C/P(=O)(O)O)(CO)N
InChi: 1S/C20H34NO4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-22)15-16-26(23,24)25/h9-12,15-16,22H,2-8,13-14,17,21H2,1H3,(H2,23,24,25)/b16-15+/t20-/m0/s1
InChiKey: YWQUROWPKWKDNA-APHAIJBRSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0655	0.0516
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0093	0.0757	0.1487
Loa Loa (eye worm)	hypothetical protein	0.0262	0.3857	0.3765
Echinococcus multilocularis	voltage gated potassium channel	0.0088	0.0655	0.1286
Echinococcus granulosus	hyperpolarization activated cyclic	0.006	0.0146	0.0287
Brugia malayi	Latrophilin receptor protein 2	0.0078	0.0482	0.0341
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0343	0.5331	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0101	0.0894	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0192	0.0047
Schistosoma mansoni	hypothetical protein	0.0078	0.0482	0.0679
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0093	0.0757	0.6531
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0093	0.0757	0.1487
Echinococcus multilocularis	hyperpolarization activated cyclic	0.006	0.0146	0.0287
Brugia malayi	RNA binding protein	0.0062	0.0192	0.0047
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0499	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0078	0.0482	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0247	0.3576	0.348
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.006	0.0146	0.0287
Plasmodium falciparum	ataxin-2 like protein, putative	0.0101	0.0894	1
Echinococcus granulosus	hyperpolarization activated cyclic	0.006	0.0146	0.0287
Toxoplasma gondii	isocitrate dehydrogenase	0.0093	0.0757	0.6531
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.006	0.0146	0.0287
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0499	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0078	0.0482	0.0341
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0499	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0093	0.0757	0.6531
Plasmodium falciparum	ataxin-2 like protein, putative	0.0101	0.0894	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0192	0.0093
Echinococcus multilocularis	hyperpolarization activated cyclic	0.006	0.0146	0.0287
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.033	0.5092	0.9992
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0894	0.0759
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0192	0.0377
Schistosoma mansoni	voltage-gated potassium channel	0.033	0.5096	1
Loa Loa (eye worm)	hypothetical protein	0.033	0.5092	0.502
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0093	0.0757	0.1235
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0093	0.0757	0.062
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0499	0.5
Leishmania major	hypothetical protein, conserved	0.0101	0.0894	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.006	0.0146	0.0287
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0192	0.0047
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0499	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0093	0.0757	0.1487
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0079	0.0499	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0192	0.0047
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0192	0.0047
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0078	0.0482	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0482	0.0341
Schistosoma mansoni	hypothetical protein	0.0078	0.0482	0.0679
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0079	0.0499	0.098
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.033	0.5092	1
Brugia malayi	Pip kinase protein 2	0.033	0.5092	0.502
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0079	0.0499	0.5
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.006	0.0146	0.0287
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0192	0.0377
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0079	0.0499	0.098
Schistosoma mansoni	voltage-gated potassium channel	0.0088	0.0655	0.1028
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0093	0.0757	0.1487
Brugia malayi	Probable ClpP-like protease	0.0079	0.0499	0.0358
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0302	0.4588	0.9009
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0302	0.4588	0.4508
Echinococcus multilocularis	isocitrate dehydrogenase	0.0093	0.0757	0.1487
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.006	0.0146	0.0287
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0247	0.3576	0.348
Echinococcus multilocularis	GPCR, family 2	0.0078	0.0482	0.0947
Trypanosoma cruzi	PAB1-binding protein , putative	0.0101	0.0894	1
Brugia malayi	isocitrate dehydrogenase	0.0093	0.0757	0.062
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0078	0.0482	0.0947
Schistosoma mansoni	peptidase Clp (S14 family)	0.0079	0.0499	0.0713
Schistosoma mansoni	hypothetical protein	0.0078	0.0482	0.0679
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0088	0.0655	0.1286
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0088	0.0655	0.0516
Brugia malayi	latrophilin 2 splice variant baaae	0.0169	0.2144	0.2027
Loa Loa (eye worm)	hypothetical protein	0.0169	0.2144	0.2027
Schistosoma mansoni	hypothetical protein	0.0078	0.0482	0.0679
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.006	0.0146	0.0287
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0282	0.4223	1
Onchocerca volvulus		0.033	0.5092	0.5
Brugia malayi	hypothetical protein	0.0101	0.0894	0.0759
Plasmodium vivax	ataxin-2 like protein, putative	0.0101	0.0894	1
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.033	0.5092	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0093	0.0757	0.1487
Echinococcus granulosus	GPCR family 2	0.0078	0.0482	0.0947
Trypanosoma cruzi	PAB1-binding protein , putative	0.0101	0.0894	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0192	0.0093
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0282	0.4223	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0302	0.4588	0.4508
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0192	0.0093
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0192	0.0093
Brugia malayi	Isocitrate dehydrogenase	0.0093	0.0757	0.062
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0499	0.0358
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0192	0.0093
Toxoplasma gondii	isocitrate dehydrogenase	0.0093	0.0757	0.6531
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0088	0.0655	0.1286
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0078	0.0482	0.0947
Brugia malayi	TAR-binding protein	0.0062	0.0192	0.0047
Brugia malayi	hypothetical protein	0.0065	0.0241	0.0096
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0093	0.0757	1
Loa Loa (eye worm)	pip kinase 2	0.033	0.5092	0.502
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0302	0.4588	0.9009
Giardia lamblia	DNA repair protein RAD52	0.0343	0.5331	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0088	0.0655	0.1028
Trypanosoma brucei	PAB1-binding protein , putative	0.0101	0.0894	1
Schistosoma mansoni	voltage-gated potassium channel	0.033	0.5096	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0247	0.3576	0.348
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.006	0.0146	0.0287
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.033	0.5092	0.9992
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0078	0.0482	0.0341
Echinococcus granulosus	voltage gated potassium channel	0.0088	0.0655	0.1286
Schistosoma mansoni	hypothetical protein	0.0169	0.2144	0.4036
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0247	0.3576	0.348

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 62.7 %	Inhibition of recombinant GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate at 50 uM after 15 to 20 mins by Cerenkov counting analysis relative to control	ChEMBL.	23541833
Kic (binding)	= 10 uM	Competitive inhibition of SK1 (unknown origin) in presence of ATP	ChEMBL.	23541833
Kiuc (binding)	= 14.5 uM	Uncompetitive inhibition of recombinant SK1 (unknown origin) expressed in HEK293 cells after 15 to 20 mins by Cornish-Bowden plot analysis in presence of sphingosine	ChEMBL.	23541833
Kiuc (binding)	= 65 uM	Uncompetitive inhibition of SK1 (unknown origin) in presence of ATP	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: CHEMBL1773676

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 1514474