TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 312.366 | Formula: C17H20N4O2
H donors: 3 H acceptors: 4 LogP: 3.14 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ncnc(c1)NC1CCCCC1)Nc1ccc(cc1)O
InChi: 1S/C17H20N4O2/c22-14-8-6-13(7-9-14)21-17(23)15-10-16(19-11-18-15)20-12-4-2-1-3-5-12/h6-12,22H,1-5H2,(H,21,23)(H,18,19,20)
InChiKey: VEDUQSQBRDPRGJ-UHFFFAOYSA-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 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
Trypanosoma cruzi	endonuclease G, putative	0.0045	0.0377	0.5
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0075	0.1346	0.3169
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0045	0.0377	0.5
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1336
Brugia malayi	endonuclease G, mitochondrial precursor	0.0045	0.0377	0.0501
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0078	0.1439	0.2309
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1439	0.5
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1372
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0357	0.0767
Echinococcus multilocularis	tumor protein p63	0.0335	0.9809	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0357	0.0471
Trypanosoma brucei	endonuclease G, putative	0.0045	0.0377	0.5
Onchocerca volvulus		0.0274	0.7825	1
Brugia malayi	MH2 domain containing protein	0.0121	0.286	0.4205
Trypanosoma brucei	endonuclease G, putative	0.0045	0.0377	0.5
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0078	0.1439	0.1467
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0513	0.1145
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1372
Onchocerca volvulus		0.0075	0.1346	0.1676
Echinococcus multilocularis	ectonucleotide	0.0063	0.0964	0.0945
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0063	0.0964	0.0983
Echinococcus granulosus	tumor protein p63	0.0335	0.9809	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.0571	0.0542
Schistosoma mansoni	endonuclease related	0.0045	0.0377	0.0815
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0341	1	1
Schistosoma mansoni	hypothetical protein	0.0161	0.4159	1
Trypanosoma brucei	endonuclease G, putative	0.0045	0.0377	0.5
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0161	0.4159	0.6142
Onchocerca volvulus		0.0075	0.1346	0.1676
Schistosoma mansoni	peptidase Clp (S14 family)	0.0078	0.1439	0.3395
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1439	0.2085
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.0571	0.0582
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0357	0.0364
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0075	0.1346	0.3169
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.1439	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0341	1	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1372
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1336
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0167	0.4332	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0513	0.0703
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1346	0.1947
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0161	0.4159	0.6142
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0341	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0964	0.1377
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0357	0.0471
Echinococcus granulosus	Endonuclease G	0.0045	0.0377	0.0384
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0167	0.4332	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0078	0.1439	0.1431
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0341	1	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1346	0.1947
Echinococcus multilocularis	Endonuclease G	0.0045	0.0377	0.0344
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1336
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0357	0.0323
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.0045	0.0377	0.5
Onchocerca volvulus		0.0161	0.4159	0.5289
Leishmania major	endonuclease G, putative	0.0045	0.0377	0.5
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0075	0.1346	0.3169
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1336
Brugia malayi	Probable ClpP-like protease	0.0078	0.1439	0.2085
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0045	0.0377	0.2402
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0075	0.1346	0.1947
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0041	0.0042
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.286	0.4205
Giardia lamblia	Fructose-bisphosphate aldolase	0.0341	1	0.5
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1372
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0167	0.4332	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1439	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0241	0.6744	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1346	0.1947
Brugia malayi	Pre-SET motif family protein	0.0241	0.6744	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0341	1	0.5
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0045	0.0377	0.5
Echinococcus granulosus	ectonucleotide	0.0063	0.0964	0.0983
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0341	1	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0075	0.1346	0.3169
Treponema pallidum	fructose-bisphosphate aldolase	0.0341	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0341	1	1
Trypanosoma cruzi	endonuclease G, putative	0.0045	0.0377	0.5
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1336
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0341	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.286	0.4205
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0357	0.0767
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.1439	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1439	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0357	0.0364
Onchocerca volvulus		0.0049	0.0513	0.0606
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1372
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0063	0.0964	0.0945
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0078	0.1439	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0357	0.0767
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1439	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0357	0.0323
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0075	0.1346	0.1336
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0341	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)		Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay	ChEMBL.	20149651
EC50 (functional)	= 1780 nM	Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay	ChEMBL.	20149651
EC50 (binding)	= 1780 nM	35S-GTPgammaS Binding	BINDINGDB.	No reference
EC50 (functional)	> 30000 nM	Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay	ChEMBL.	20149651
EC50 (binding)	> 30000 nM	35S-GTPgammaS Binding	BINDINGDB.	No reference
Ki (binding)	= 1680 nM	Binding Assay	BINDINGDB.	No reference

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: CHEMBL1081079

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 1107294