TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.479 | Formula: C20H36NO3P
H donors: 3 H acceptors: 3 LogP: 2.22 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCc1ccc(cc1)CCCCNCCCP(=O)(O)O
InChi: 1S/C20H36NO3P/c1-2-3-4-5-6-10-19-12-14-20(15-13-19)11-7-8-16-21-17-9-18-25(22,23)24/h12-15,21H,2-11,16-18H2,1H3,(H2,22,23,24)
InChiKey: LSZRFUXALRHLHB-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	sphingosine-1-phosphate receptor 3	Starlite/ChEMBL	References
Homo sapiens	sphingosine-1-phosphate receptor 4	Starlite/ChEMBL	References
Homo sapiens	sphingosine-1-phosphate receptor 1	Starlite/ChEMBL	References
Homo sapiens	sphingosine-1-phosphate receptor 2	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
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0076	0.2532	0.1875
Echinococcus multilocularis	hexokinase type 2	0.0089	0.3188	0.2588
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0043	0.0809	0.0809
Brugia malayi	hexokinase	0.0089	0.3188	0.3188
Trypanosoma brucei	hexokinase	0.0089	0.3188	0.3166
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0043	0.0809	0.0779
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0809	0.0779
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0076	0.2532	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0076	0.2532	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0071	0.2285	0.2285
Trypanosoma cruzi	trypanothione reductase, putative	0.0076	0.2532	0.2508
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0076	0.2532	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0076	0.2532	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1461	0.1461
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0076	0.2532	0.21
Leishmania major	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0076	0.2532	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0076	0.2532	0.1875
Trypanosoma brucei	trypanothione reductase	0.022	1	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0056	0.1481	0.1481
Trypanosoma brucei	unspecified product	0.003	0.0114	0.0082
Loa Loa (eye worm)	hexokinase type II	0.0089	0.3188	0.3188
Plasmodium falciparum	hexokinase	0.0089	0.3188	0.3166
Brugia malayi	hexokinase type II	0.0028	0.0039	0.0039
Brugia malayi	Hexokinase family protein	0.0056	0.1468	0.1468
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0114	0.0082
Toxoplasma gondii	NADPH-glutathione reductase	0.0076	0.2532	0.2508
Trypanosoma cruzi	DNA polymerase eta, putative	0.0071	0.2285	0.226
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0076	0.2532	0.2508
Echinococcus granulosus	hexokinase	0.0089	0.3188	0.2588
Echinococcus multilocularis	dna polymerase eta	0.0071	0.2285	0.1606
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0076	0.2532	0.1875
Echinococcus granulosus	hexokinase type 2	0.0089	0.3188	0.2588
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0039	0.0039
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Leishmania major	trypanothione reductase	0.022	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0076	0.2532	0.2508
Toxoplasma gondii	thioredoxin reductase	0.022	1	1
Loa Loa (eye worm)	hexokinase	0.0089	0.3188	0.3188
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0076	0.2532	0.2508
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0076	0.2532	0.2508
Trypanosoma cruzi	hexokinase, putative	0.0089	0.3188	0.3166
Brugia malayi	hypothetical protein	0.0028	0.0032	0.0032
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0076	0.2532	0.2508
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0114	0.0082
Trypanosoma brucei	hexokinase	0.0089	0.3188	0.3166
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0043	0.0809	0.0277
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.1461	0.1461
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Echinococcus multilocularis	hexokinase	0.0089	0.3188	0.2588
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0076	0.2532	0.2508
Entamoeba histolytica	hexokinase 2	0.0089	0.3188	1
Plasmodium falciparum	glutathione reductase	0.022	1	1
Brugia malayi	Thioredoxin reductase	0.022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Leishmania major	DNA polymerase eta, putative	0.0071	0.2285	0.226
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0076	0.2532	0.2508
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0547	0.0547
Onchocerca volvulus		0.0089	0.3188	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0076	0.2532	0.2508
Plasmodium falciparum	thioredoxin reductase	0.022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Echinococcus granulosus	hexokinase	0.0089	0.3188	0.2588
Trypanosoma cruzi	DNA polymerase eta, putative	0.0042	0.0742	0.0712
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0076	0.2532	0.2508
Loa Loa (eye worm)	hypothetical protein	0.0071	0.2285	0.2285
Trichomonas vaginalis	mercuric reductase, putative	0.0076	0.2532	1
Echinococcus multilocularis	hexokinase	0.0089	0.3188	0.2588
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0114	0.0082
Toxoplasma gondii	hexokinase	0.0089	0.3188	0.3166
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0032	0.0032
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0809	0.0779
Plasmodium vivax	glutathione reductase, putative	0.022	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.022	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0076	0.2532	0.2532
Schistosoma mansoni	DNA polymerase eta	0.0071	0.2285	0.1839
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0076	0.2532	0.2508
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0076	0.2532	0.2508
Plasmodium falciparum	thioredoxin reductase	0.0076	0.2532	0.2508
Leishmania major	DNA polymerase eta, putative	0.0042	0.0742	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0039	0.0039
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.1461	0.1461
Mycobacterium tuberculosis	Probable oxidoreductase	0.0076	0.2532	0.1875
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0076	0.2532	0.2508
Onchocerca volvulus		0.0089	0.3188	1
Echinococcus granulosus	dna polymerase eta	0.0071	0.2285	0.1606
Trypanosoma brucei	unspecified product	0.003	0.0114	0.0082
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0042	0.0742	0.0712
Trypanosoma cruzi	hexokinase, putative	0.0089	0.3188	0.3166
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0076	0.2532	0.2508
Echinococcus granulosus	geminin	0.0189	0.8392	0.8251
Echinococcus multilocularis	thioredoxin glutathione reductase	0.022	1	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0076	0.2532	0.2508
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0076	0.2532	0.5
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0076	0.2532	0.2508
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0076	0.2532	0.1875
Brugia malayi	ImpB/MucB/SamB family protein	0.0043	0.0809	0.0809
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0043	0.0809	0.0277
Treponema pallidum	hexokinase (hxk)	0.0089	0.3188	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.022	1	1
Entamoeba histolytica	hexokinase 1	0.0089	0.3188	1
Leishmania major	hexokinase, putative	0.0089	0.3188	0.3166
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0061	0.172	0.172
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0809	0.0779
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Echinococcus granulosus	hexokinase	0.0089	0.3188	0.2588
Echinococcus multilocularis	geminin	0.0189	0.8392	0.8251
Trichomonas vaginalis	glutathione reductase, putative	0.0076	0.2532	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0076	0.2532	0.2508
Plasmodium vivax	hexokinase, putative	0.0089	0.3188	0.3166
Echinococcus multilocularis	hexokinase	0.0089	0.3188	0.2588
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0076	0.2532	0.5
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0076	0.2532	0.2508
Trypanosoma brucei	DNA polymerase eta, putative	0.0071	0.2285	0.226
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0076	0.2532	0.2508
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0547	0.0547
Brugia malayi	Hexokinase family protein	0.0089	0.3188	0.3188
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0809	0.0779
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0076	0.2532	0.2508
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0056	0.1481	0.1481
Loa Loa (eye worm)	hexokinase	0.0056	0.1468	0.1468
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0076	0.2532	0.1875
Loa Loa (eye worm)	glutathione reductase	0.022	1	1
Schistosoma mansoni	hypothetical protein	0.0189	0.8392	0.8299
Plasmodium falciparum	glutathione reductase	0.0076	0.2532	0.2508
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.1461	0.1461
Onchocerca volvulus		0.0089	0.3188	1
Schistosoma mansoni	hypothetical protein	0.0189	0.8392	0.8299
Trypanosoma cruzi	trypanothione reductase, putative	0.022	1	1
Schistosoma mansoni	hexokinase	0.0089	0.3188	0.2794
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0076	0.2532	0.2508
Trypanosoma brucei	hexokinase, putative	0.0089	0.3188	0.3166
Loa Loa (eye worm)	thioredoxin reductase	0.022	1	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0076	0.2532	0.2508
Loa Loa (eye worm)	hexokinase	0.0089	0.3188	0.3188
Leishmania major	hexokinase, putative	0.0089	0.3188	0.3166
Trypanosoma brucei	unspecified product	0.0043	0.0809	0.0779
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0076	0.2532	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0809	0.0779

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 360 nM	Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	= 360 nM	Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	= 590 nM	Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	= 590 nM	Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	= 1000 nM	Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	= 1000 nM	Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	= 2000 nM	Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	= 2000 nM	Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	> 10000 nM	Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460
IC50 (binding)	> 10000 nM	Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand	ChEMBL.	15177460

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: CHEMBL119257

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 205995