TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.484 | Formula: C23H27FN4O2
H donors: 0 H acceptors: 3 LogP: 3.7 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(nc1)OCC1CC2N(C1CC2)C(=O)c1nc(C)ccc1N1CCCC1
InChi: 1S/C23H27FN4O2/c1-15-4-7-20(27-10-2-3-11-27)22(26-15)23(29)28-18-6-8-19(28)16(12-18)14-30-21-9-5-17(24)13-25-21/h4-5,7,9,13,16,18-19H,2-3,6,8,10-12,14H2,1H3
InChiKey: LYVOAXHYXMTGTB-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	No references
Rattus norvegicus	Orexin receptor 1	Starlite/ChEMBL	No references
Homo sapiens	hypocretin (orexin) receptor 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	G protein coupled receptor 139	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
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Get druggable targets OG5_127863	All targets in OG5_127863
Schistosoma mansoni	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
Onchocerca volvulus		Orexin receptor 1	416 aa	397 aa	22.9 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Orexin receptor 1	416 aa	405 aa	19.0 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Orexin receptor 1	416 aa	405 aa	20.2 %
Echinococcus multilocularis	g protein coupled receptor	Orexin receptor 1	416 aa	413 aa	23.2 %
Schistosoma japonicum	FMRFamide receptor, putative	Orexin receptor 1	416 aa	387 aa	20.2 %
Onchocerca volvulus	Phospholipase d-related homolog	Orexin receptor 1	416 aa	344 aa	22.4 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Orexin receptor 1	416 aa	360 aa	27.2 %
Echinococcus granulosus	orexin receptor type 2	Orexin receptor 1	416 aa	377 aa	24.7 %
Onchocerca volvulus		Orexin receptor 1	416 aa	364 aa	25.3 %
Echinococcus multilocularis	rhodopsin orphan GPCR	Orexin receptor 1	416 aa	354 aa	22.0 %
Echinococcus granulosus	allatostatin A receptor	Orexin receptor 1	416 aa	345 aa	24.9 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Orexin receptor 1	416 aa	344 aa	28.2 %
Echinococcus granulosus	g protein coupled receptor	Orexin receptor 1	416 aa	413 aa	23.2 %
Echinococcus multilocularis	allatostatin A receptor	Orexin receptor 1	416 aa	341 aa	24.9 %
Onchocerca volvulus		Orexin receptor 1	416 aa	439 aa	23.7 %
Echinococcus multilocularis	sex peptide receptor	Orexin receptor 1	416 aa	416 aa	22.8 %
Echinococcus granulosus	sex peptide receptor	hypocretin (orexin) receptor 1	425 aa	350 aa	23.4 %
Schistosoma mansoni	dro/myosuppressin receptor	Orexin receptor 1	416 aa	334 aa	21.9 %
Echinococcus granulosus	rhodopsin orphan GPCR	Orexin receptor 1	416 aa	369 aa	22.0 %
Loa Loa (eye worm)	hypothetical protein	Orexin receptor 1	416 aa	391 aa	24.3 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Orexin receptor 1	416 aa	406 aa	23.2 %
Echinococcus multilocularis	neuropeptides capa receptor	Orexin receptor 1	416 aa	438 aa	22.4 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Orexin receptor 1	416 aa	376 aa	22.1 %
Echinococcus granulosus	sex peptide receptor	Orexin receptor 1	416 aa	413 aa	23.2 %
Echinococcus multilocularis	orexin receptor type 2	Orexin receptor 1	416 aa	378 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Schistosoma mansoni	serine/threonine protein kinase	0.0269	0.5703	1
Loa Loa (eye worm)	hypothetical protein	0.041	0.9571	0.9571
Echinococcus multilocularis	RNA directed DNA polymerase	0.0136	0.2029	0.3558
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0071	0.0251	0.0251
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0071	0.0251	0.0251
Brugia malayi	protein kinase C II.	0.025	0.5165	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0071	0.0251	0.044
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0071	0.0251	0.0251
Echinococcus multilocularis	G protein coupled receptor 139	0.0131	0.1898	0.3328
Schistosoma mansoni	serine/threonine protein kinase	0.025	0.5165	0.9057
Schistosoma mansoni	serine/threonine protein kinase	0.0071	0.0251	0.044
Echinococcus granulosus	serine:threonine protein kinase N2	0.0071	0.0251	0.044
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0071	0.0251	0.0251
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0118	0.1534	1
Echinococcus granulosus	protein kinase c epsilon type	0.025	0.5165	0.9057
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0188	0.3454	0.6056
Loa Loa (eye worm)	hypothetical protein	0.0354	0.8037	0.8037
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0136	0.2029	0.3558
Echinococcus granulosus	RNA directed DNA polymerase	0.0136	0.2029	0.3558
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0071	0.0251	0.044
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0071	0.0251	0.0251
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0071	0.0251	0.044
Echinococcus granulosus	Protein kinase C brain isozyme	0.0269	0.5703	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0071	0.0251	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0071	0.0251	0.044
Echinococcus granulosus	protein kinase C gamma type	0.0214	0.4169	0.731
Schistosoma mansoni	serine/threonine kinase	0.0071	0.0251	0.044
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0166	0.2871	0.2871
Loa Loa (eye worm)	hypothetical protein	0.0136	0.2029	0.2029
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0118	0.1534	0.2689
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0144	0.2249	0.2249
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0071	0.0251	0.0251
Schistosoma mansoni	serine/threonine protein kinase	0.0269	0.5703	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0071	0.0251	0.044
Echinococcus multilocularis	serine threonine protein kinase	0.0214	0.4169	0.731
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Echinococcus granulosus	protein kinase c iota type	0.0127	0.1785	0.313
Loa Loa (eye worm)	hypothetical protein	0.0192	0.3563	0.3563
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.025	0.5165	0.5165
Schistosoma mansoni	atypical protein kinase C	0.0127	0.1785	0.313
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Schistosoma mansoni	serine/threonine protein kinase	0.0071	0.0251	0.044
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0071	0.0251	0.0251
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0269	0.5703	1
Schistosoma mansoni	neuropeptide receptor	0.0131	0.1898	0.3328
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Loa Loa (eye worm)	hypothetical protein	0.0354	0.8037	0.8037
Echinococcus multilocularis	protein kinase c epsilon type	0.025	0.5165	0.9057
Echinococcus multilocularis	neuropeptide receptor	0.0131	0.1898	0.3328
Echinococcus multilocularis	protein kinase c iota type	0.0127	0.1785	0.313
Onchocerca volvulus		0.0354	0.8037	1
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.0251	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0071	0.0251	0.044
Schistosoma mansoni	serine/threonine protein kinase	0.0071	0.0251	0.044
Brugia malayi	RasGEF domain containing protein	0.0111	0.1337	0.2209
Schistosoma mansoni	serine/threonine protein kinase	0.0071	0.0251	0.044
Brugia malayi	Protein kinase c protein 2	0.02	0.3783	0.7187
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0071	0.0251	0.044
Toxoplasma gondii	AGC kinase	0.0071	0.0251	0.5
Echinococcus granulosus	NDR protein kinase	0.0071	0.0251	0.044
Echinococcus granulosus	neuropeptide receptor	0.0131	0.1898	0.3328
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0071	0.0251	0.044
Loa Loa (eye worm)	hypothetical protein	0.0354	0.8037	0.8037

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 22 nM	BindingDB_Patents: Radioligand Binding Assay. Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1x Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C.), the supernatant was aspirated and the pellets frozen and stored at -800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.	ChEMBL.	No reference
Ki (binding)	= 22 nM	BindingDB_Patents: Radioligand Binding Assay. Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1x Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C.), the supernatant was aspirated and the pellets frozen and stored at -800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.	ChEMBL.	No reference
Ki (binding)	= 22 nM	Radioligand Binding Assay	BINDINGDB.	No reference
Ki (binding)	= 27 nM	BindingDB_Patents: Radioligand Binding Assay. HEK293 stably expressing human orexin 2 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 40 C.), the supernatant was aspirated and the pellets frozen and stored at -80 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity=29.6 Ci/mmol).	ChEMBL.	No reference
Ki (binding)	= 27 nM	Radioligand Binding Assay	BINDINGDB.	No reference
Ki (binding)	= 576 nM	Radioligand Binding Assay	BINDINGDB.	No reference
Ki (binding)	= 576 nM	Radioligand 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: CHEMBL3659236

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1967195