TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.439 | Formula: C19H28F3N3O3
H donors: 4 H acceptors: 4 LogP: 2.4 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.CCCCCCCCc1ccc2c(c1)nc([nH]2)[C@@H](CO)N
InChi: 1S/C17H27N3O.C2HF3O2/c1-2-3-4-5-6-7-8-13-9-10-15-16(11-13)20-17(19-15)14(18)12-21;3-2(4,5)1(6)7/h9-11,14,21H,2-8,12,18H2,1H3,(H,19,20);(H,6,7)/t14-;/m1./s1
InChiKey: GIBZFRITHKQAQN-PFEQFJNWSA-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
Homo sapiens	sphingosine-1-phosphate receptor 5	Starlite/ChEMBL	References
Homo sapiens	sphingosine-1-phosphate receptor 4	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
Echinococcus granulosus	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Echinococcus granulosus	neuropeptides capa receptor	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Loa Loa (eye worm)	hypothetical protein	0.0225	1	1
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0202	0.8202	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0225	1	1
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Echinococcus multilocularis	neuropeptide receptor A26	0.0202	0.8202	0.8202
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0202	0.8202	0.7136
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0202	0.8202	0.8202
Echinococcus multilocularis	neuropeptide receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	biogenic amine receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	serotonin receptor	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus granulosus	neuropeptide FF receptor 2	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus granulosus	g protein coupled receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	neuropeptide F-like receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	tm gpcr rhodopsin	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	neuropeptides capa receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	g-protein coupled receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	carboxylesterase 5A	0.0225	1	1
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus granulosus	G protein coupled receptor 139	0.0202	0.8202	0.8202
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0202	0.8202	0.8202
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	neuropeptide Y receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0202	0.8202	0.8202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0202	0.8202	0.8202
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0202	0.8202	0.8202
Schistosoma mansoni	neuropeptide receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	acetylcholinesterase	0.0225	1	1
Echinococcus multilocularis	serotonin receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	acetylcholinesterase	0.0225	1	1
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0202	0.8202	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0202	0.8202	0.7136
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus multilocularis	allatostatin A receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Echinococcus multilocularis	sex peptide receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	hypothetical protein	0.0202	0.8202	0.7136
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0202	0.8202	0.8202
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0225	1	1
Schistosoma mansoni	biogenic amine receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0202	0.8202	0.8202
Echinococcus granulosus	dro:myosuppressin receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	biogenic amine receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus granulosus	g protein coupled receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	g-protein coupled receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	neuropeptide receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	tm gpcr rhodopsin	0.0202	0.8202	0.8202
Echinococcus granulosus	tm gpcr rhodopsin	0.0202	0.8202	0.8202
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0202	0.8202	0.7136
Echinococcus multilocularis	G protein coupled receptor 139	0.0202	0.8202	0.8202
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0143	0.3722	0.3722
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0202	0.8202	0.7136
Schistosoma mansoni	amine GPCR	0.0202	0.8202	0.7136
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus granulosus	neuropeptide receptor	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Schistosoma mansoni	neuropeptide receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	neuropeptide Y receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	fmrfamide receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	myosin xvIII	0.0202	0.8202	0.7136
Echinococcus multilocularis	fmrfamide receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	serotonin receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0202	0.8202	0.8202
Loa Loa (eye worm)	hypothetical protein	0.0225	1	1
Echinococcus multilocularis	neuropeptide receptor	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus multilocularis	somatostatin receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	biogenic amine 5HT receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	neuropeptide s receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	amine GPCR	0.0202	0.8202	0.7136
Schistosoma mansoni	opsin-like receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	acetylcholinesterase	0.0225	1	1
Echinococcus multilocularis	fmrfamide receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	hypothetical protein	0.0202	0.8202	0.8202
Schistosoma mansoni	hypothetical protein	0.0202	0.8202	0.7136
Echinococcus multilocularis	g protein coupled receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Schistosoma mansoni	opsin-like receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	allatostatin A receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	7TM GPCR rhodopsin	0.0202	0.8202	0.8202
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	neuropeptide F-like receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0202	0.8202	0.7136
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0202	0.8202	0.8202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Echinococcus granulosus	orexin receptor type 2	0.0202	0.8202	0.8202
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	hypothetical protein	0.0202	0.8202	0.7136
Schistosoma mansoni	neuropeptide f receptor 76f	0.0202	0.8202	0.7136
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	orexin receptor type 2	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0202	0.8202	0.8202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Echinococcus multilocularis	acetylcholinesterase	0.0225	1	1
Schistosoma mansoni	histamine h1 receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Loa Loa (eye worm)	acetylcholinesterase 1	0.0225	1	1
Echinococcus multilocularis	dro:myosuppressin receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Echinococcus granulosus	7tm_1 domain containing protein	0.0202	0.8202	0.8202
Echinococcus granulosus	neuropeptides capa receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0143	0.3722	0.3722
Echinococcus granulosus	neuropeptide s receptor	0.0202	0.8202	0.8202
Loa Loa (eye worm)	carboxylesterase	0.0225	1	1
Schistosoma mansoni	amine GPCR	0.0202	0.8202	0.7136
Echinococcus multilocularis	neuropeptide Y receptor	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	neuropeptide receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	adenoreceptor	0.0202	0.8202	0.7136
Echinococcus multilocularis	nmda type glutamate receptor	0.0104	0.0743	0.0743
Echinococcus granulosus	nmda type glutamate receptor	0.0104	0.0743	0.0743
Echinococcus granulosus	sex peptide receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0202	0.8202	0.8202
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Schistosoma mansoni	glutamate receptor NMDA	0.0148	0.412	0.0633
Echinococcus granulosus	neuropeptide receptor A26	0.0202	0.8202	0.8202
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0202	0.8202	0.7136
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0202	0.8202	0.8202
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0202	0.8202	0.8202
Echinococcus multilocularis	g protein coupled receptor	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0202	0.8202	0.8202
Onchocerca volvulus		0.0202	0.8202	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Echinococcus granulosus	neuropeptide receptor	0.0202	0.8202	0.8202
Echinococcus granulosus	somatostatin receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Echinococcus granulosus	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Schistosoma mansoni	amine GPCR	0.0202	0.8202	0.7136
Echinococcus multilocularis	g protein coupled receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0202	0.8202	0.7136
Echinococcus granulosus	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0202	0.8202	0.7136
Echinococcus granulosus	g protein coupled receptor	0.0202	0.8202	0.8202
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0202	0.8202	0.8202
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0202	0.8202	0.8202
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	growth hormone secretagogue receptor	0.0202	0.8202	0.7136
Brugia malayi	Carboxylesterase family protein	0.0225	1	1
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0202	0.8202	0.8202
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	hypothetical protein	0.0202	0.8202	0.7136
Onchocerca volvulus		0.0202	0.8202	0.5
Schistosoma mansoni	opsin-like receptor	0.0202	0.8202	0.7136
Schistosoma mansoni	amine GPCR	0.0202	0.8202	0.7136

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; na denotes not active	ChEMBL.	15341948
EC50 (binding)	nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; na denotes not active	ChEMBL.	15341948
EC50 (binding)	0 nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; na denotes not active	ChEMBL.	15341948
EC50 (binding)	0 nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; na denotes not active	ChEMBL.	15341948
EC50 (binding)	= 330 nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist	ChEMBL.	15341948
EC50 (binding)	= 330 nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist	ChEMBL.	15341948
EC50 (binding)	= 390 nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist	ChEMBL.	15341948
EC50 (binding)	= 390 nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist	ChEMBL.	15341948
EC50 (binding)	= 1600 nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand	ChEMBL.	15341948
EC50 (binding)	= 1600 nM	In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand	ChEMBL.	15341948

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: CHEMBL186815

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 325615