TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.46 | Formula: C20H21F2N3O4S
H donors: 1 H acceptors: 3 LogP: 2.36 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCC2(C(C1)(F)F)OCCN2S(=O)(=O)c1ccccc1)Nc1ccccc1
InChi: 1S/C20H21F2N3O4S/c21-19(22)15-24(18(26)23-16-7-3-1-4-8-16)12-11-20(19)25(13-14-29-20)30(27,28)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,23,26)
InChiKey: APTFLOPURRQKRQ-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	hypocretin (orexin) receptor 2	Starlite/ChEMBL	References
Homo sapiens	hypocretin (orexin) receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus multilocularis	G protein coupled receptor 139	Get druggable targets OG5_127863	All targets in OG5_127863
Schistosoma mansoni	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus multilocularis	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus granulosus	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	sex peptide receptor	hypocretin (orexin) receptor 1	425 aa	350 aa	23.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0293	0.0293
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.0891	0.0891
Echinococcus multilocularis	ecdysone induced protein 78C	0.0027	0.0891	0.0891
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.8971	0.8971
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0072	0.4134	0.4608
Loa Loa (eye worm)	steroid hormone receptor	0.0027	0.0891	0.0993
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.8971	0.8971
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0027	0.0891	0.0993
Brugia malayi	steroid hormone receptor	0.0027	0.0891	0.0993
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0027	0.0891	0.0993
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0027	0.0891	0.0891
Brugia malayi	MH2 domain containing protein	0.0136	0.8639	0.963
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0732	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0293	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0732	0.0816
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0027	0.0891	0.0891
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0027	0.0891	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0891	0.0993
Schistosoma mansoni	hypothetical protein	0.0128	0.8112	0.8112
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.8971	0.8971
Echinococcus granulosus	death domain containing protein	0.0014	0.0004	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0027	0.0891	0.0993
Echinococcus granulosus	ecdysone induced protein 78C	0.0027	0.0891	0.0993
Loa Loa (eye worm)	transcription factor SMAD2	0.0136	0.8639	0.963
Schistosoma mansoni	ap endonuclease	0.0018	0.0293	0.0293
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0027	0.0891	0.0891
Echinococcus multilocularis	netrin receptor unc 5	0.0014	0.0004	0.0004
Brugia malayi	Death domain containing protein	0.0014	0.0004	0.0005
Schistosoma mansoni	netrin receptor unc5	0.0014	0.0004	0.0004
Echinococcus granulosus	netrin receptor unc 5	0.0014	0.0004	0.0005
Brugia malayi	nuclear receptor NHR-88	0.0027	0.0891	0.0993
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0027	0.0891	0.0891
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0027	0.0891	0.0993
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0027	0.0891	0.0891
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0128	0.8112	0.8112
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0027	0.0891	0.0993
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0027	0.0891	0.0891
Echinococcus multilocularis	FTZ F1 alpha	0.0027	0.0891	0.0891
Schistosoma mansoni	hypothetical protein	0.0014	0.0004	0.0004
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.014	0.8971	1
Leishmania major	hypothetical protein, conserved	0.0024	0.0732	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0293	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0027	0.0891	0.0993
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0732	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0027	0.0891	0.0891
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0027	0.0891	0.0993
Brugia malayi	Nuclear hormone receptor-like 1	0.0027	0.0891	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0891	0.0993
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0293	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0293	0.0326
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0293	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0027	0.0891	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0027	0.0891	0.0993
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0027	0.0891	0.0993
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0014	0.0004	0.0005
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0014	0.0013	0.0013
Echinococcus multilocularis	neuropeptide receptor	0.0128	0.811	0.811
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0014	0.0004	0.0004
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0293	0.0326
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0014	0.0004	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0027	0.0891	0.0993
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0027	0.0891	0.0993
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0293	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0293	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0027	0.0891	0.0993
Echinococcus multilocularis	Ankyrin	0.0014	0.0013	0.0013
Schistosoma mansoni	ankyrin 23/unc44	0.0014	0.0004	0.0004
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0128	0.8112	0.9042
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0027	0.0891	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0013	0.0014
Schistosoma mansoni	thyroid hormone receptor	0.0155	1	1
Brugia malayi	hypothetical protein	0.0016	0.0119	0.0133
Schistosoma mansoni	neuropeptide receptor	0.0128	0.811	0.811
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.8971	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0027	0.0891	0.0993
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0027	0.0891	0.0993
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0027	0.0891	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0891	0.0993
Schistosoma mansoni	thyroid hormone receptor	0.0155	1	1
Echinococcus granulosus	neuropeptide receptor	0.0128	0.811	0.904
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0732	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0027	0.0891	0.0993
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0027	0.0891	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0027	0.0891	0.0993
Schistosoma mansoni	RAR-like nuclear receptor	0.0027	0.0891	0.0891
Echinococcus multilocularis	G protein coupled receptor 139	0.0128	0.811	0.811
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0891	0.0993
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0027	0.0891	0.0891
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0014	0.0004	0.0005
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0027	0.0891	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0891	0.0993
Loa Loa (eye worm)	MH2 domain-containing protein	0.0136	0.8639	0.963
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0072	0.4134	0.4134
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0027	0.0891	0.0891
Brugia malayi	Uncoordinated protein 44	0.0014	0.0004	0.0005
Schistosoma mansoni	ap endonuclease	0.0018	0.0293	0.0293
Brugia malayi	Steroid receptor seven-up type 2	0.0027	0.0891	0.0993
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.014	0.8971	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0891	0.0993
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0027	0.0891	0.0993
Brugia malayi	ecdysteroid receptor	0.0027	0.0891	0.0993
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0732	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0027	0.0891	0.0993
Onchocerca volvulus	Protein ultraspiracle homolog	0.0027	0.0891	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0732	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0027	0.0891	0.0993
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0027	0.0891	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0891	0.0993
Onchocerca volvulus		0.0027	0.0891	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.8971	0.8971
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0027	0.0891	0.0993
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.8971	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0027	0.0891	0.0993
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0027	0.0891	0.0993
Brugia malayi	hypothetical protein	0.0024	0.0732	0.0816
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.8971	0.8971
Echinococcus granulosus	Ankyrin	0.0014	0.0013	0.0014
Schistosoma mansoni	coup transcription factor	0.0027	0.0891	0.0891
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0027	0.0891	0.0891
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0732	1
Brugia malayi	Protein kinase domain containing protein	0.0014	0.0004	0.0005
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0293	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0027	0.0891	0.0891
Brugia malayi	nuclear hormone receptor	0.0027	0.0891	0.0993
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0293	0.0326
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0732	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0027	0.0891	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0004	0.0005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0027	0.0891	0.0993
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0027	0.0891	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0891	0.0993
Brugia malayi	photoreceptor-specific nuclear receptor	0.0027	0.0891	0.0993
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0293	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0027	0.0891	0.0993

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1000 nM	Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay	ChEMBL.	21924608
IC50 (functional)	> 10000 nM	Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay	ChEMBL.	21924608

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: CHEMBL1911939

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 1578095