TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 566.631 | Formula: C29H38F4N4O3
H donors: 1 H acceptors: 2 LogP: 6.03 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCC(C(=O)Nc1ccc(c(c1)F)N1CCN(CC1)C(C(=O)N(CC)CC)c1ccc(cc1)OC(F)(F)F)CC
InChi: 1S/C29H38F4N4O3/c1-5-20(6-2)27(38)34-22-11-14-25(24(30)19-22)36-15-17-37(18-16-36)26(28(39)35(7-3)8-4)21-9-12-23(13-10-21)40-29(31,32)33/h9-14,19-20,26H,5-8,15-18H2,1-4H3,(H,34,38)
InChiKey: HDXLXOKQGJWRBU-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	neuropeptide Y receptor Y2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	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
Echinococcus granulosus	neuropeptide receptor	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	neuropeptide Y receptor Y2	381 aa	388 aa	20.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	aldehyde dehydrogenase	0.0118	0.1379	0.1659
Leishmania major	extracellular receptor, putative	0.005	0.0402	0.2916
Entamoeba histolytica	hypothetical protein	0.0024	0.0032	0.0787
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0112	1
Echinococcus granulosus	glutamate receptor 2	0.005	0.0402	0.0445
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.005	0.0402	0.0445
Onchocerca volvulus	Poor gastrulation protein homolog	0.0086	0.092	1
Echinococcus granulosus	nmda type glutamate receptor	0.005	0.0402	0.0445
Brugia malayi	Receptor family ligand binding region containing protein	0.0135	0.1634	0.2245
Schistosoma mansoni	hypothetical protein	0.003	0.0122	0.0147
Echinococcus multilocularis	snurportin 1	0.0314	0.4202	0.4202
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0112	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0118	0.1379	1
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0032	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.005	0.0402	0.0445
Schistosoma mansoni	glutamate receptor NMDA	0.005	0.0402	0.0484
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0118	0.1379	0.1528
Echinococcus multilocularis	receptor type guanylyl cyclase	0.005	0.0402	0.0402
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0402	0.0445
Echinococcus granulosus	importin subunit beta 1	0.0029	0.0112	0.0124
Schistosoma mansoni	hypothetical protein	0.0314	0.4202	0.5053
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0323	0.0357
Echinococcus granulosus	tyrosine kinase	0.005	0.0402	0.0445
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0032	0.0787
Trypanosoma cruzi	extracellular receptor, putative	0.005	0.0402	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0528	0.7275	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0402	0.0445
Echinococcus multilocularis	tyrosine kinase	0.005	0.0402	0.0402
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0086	0.092	0.092
Loa Loa (eye worm)	hypothetical protein	0.003	0.0122	0.0135
Loa Loa (eye worm)	hypothetical protein	0.005	0.0402	0.0445
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.005	0.0402	0.0402
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0314	0.4202	0.4654
Plasmodium falciparum	importin beta, putative	0.0029	0.0112	1
Brugia malayi	RNA, U transporter 1	0.0084	0.0891	0.1225
Schistosoma mansoni	hypothetical protein	0.015	0.1844	0.2217
Loa Loa (eye worm)	RGC/RGC protein kinase	0.005	0.0402	0.0445
Echinococcus granulosus	snurportin 1	0.0314	0.4202	0.4654
Echinococcus multilocularis	G protein coupled receptor 139	0.0188	0.2391	0.2391
Schistosoma mansoni	hypothetical protein	0.0086	0.092	0.1107
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0402	0.0402
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.005	0.0402	0.0402
Echinococcus multilocularis	glutamate receptor 2	0.005	0.0402	0.0402
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.005	0.0402	0.0553
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0118	0.1379	0.5
Echinococcus granulosus	GPCR family 3 C terminal	0.0086	0.092	0.1019
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0135	0.1634	0.1809
Echinococcus multilocularis	neuropeptide receptor	0.0188	0.2391	0.2391
Schistosoma mansoni	hypothetical protein	0.015	0.1844	0.2217
Brugia malayi	hypothetical protein	0.005	0.0402	0.0553
Loa Loa (eye worm)	hypothetical protein	0.005	0.0402	0.0445
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0118	0.1379	0.5
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0032	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.065	0.9028	0.9028
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0402	0.0402
Schistosoma mansoni	tyrosine kinase	0.005	0.0402	0.0484
Echinococcus granulosus	neuropeptide receptor	0.0188	0.2391	0.2648
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0402	0.0445
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0044	0.0323	0.0444
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0086	0.092	1
Echinococcus granulosus	glutamate receptor 2	0.005	0.0402	0.0445
Schistosoma mansoni	importin beta-1	0.0029	0.0112	0.0134
Schistosoma mansoni	neuropeptide receptor	0.0188	0.2391	0.2875
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0044	0.0323	0.0357
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0442	0.6044	0.6044
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1634	0.1809
Brugia malayi	latrophilin 2 splice variant baaae	0.003	0.0122	0.0168
Echinococcus multilocularis	nmda type glutamate receptor	0.005	0.0402	0.0402
Brugia malayi	Importin beta-1 subunit	0.0029	0.0112	0.0153
Loa Loa (eye worm)	glutamate receptor	0.0208	0.2673	0.2961
Loa Loa (eye worm)	RGC/RGC protein kinase	0.005	0.0402	0.0445
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0478	0.6562	0.902
Echinococcus granulosus	geminin	0.015	0.1844	0.2042
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0112	1
Echinococcus multilocularis	glutamate receptor 2	0.005	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.005	0.0402	0.0445
Echinococcus granulosus	atrial natriuretic peptide receptor	0.005	0.0402	0.0445
Brugia malayi	Guanylyl cyclase protein 23	0.005	0.0402	0.0553
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0118	0.1379	0.1379
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0032	0.023
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0402	0.0445
Loa Loa (eye worm)	hypothetical protein	0.065	0.9028	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0442	0.6044	0.7269
Loa Loa (eye worm)	hypothetical protein	0.005	0.0402	0.0445
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.06	0.8315	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0402	0.0402
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0032	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0257	0.3387	0.4073
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0135	0.1634	0.1809
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.0112	0.0112
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0442	0.6044	0.6694
Brugia malayi	metabotropic glutamate receptor type 2	0.0257	0.3387	0.4655
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0	0.5
Loa Loa (eye worm)	RGC/RGC protein kinase	0.005	0.0402	0.0445
Loa Loa (eye worm)	hypothetical protein	0.005	0.0402	0.0445
Schistosoma mansoni	aldehyde dehydrogenase	0.0118	0.1379	0.1659
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0112	0.0124
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0044	0.0323	0.0444
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0086	0.092	0.1265
Toxoplasma gondii	aldehyde dehydrogenase	0.0118	0.1379	1
Loa Loa (eye worm)	glutamate receptor	0.0528	0.7275	0.8058
Brugia malayi	Receptor family ligand binding region containing protein	0.005	0.0402	0.0553
Echinococcus multilocularis	geminin	0.015	0.1844	0.1844
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0118	0.1379	0.5
Schistosoma mansoni	tyrosine kinase	0.005	0.0402	0.0484
Echinococcus granulosus	metabotropic glutamate receptor 5	0.065	0.9028	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0112	0.0809
Loa Loa (eye worm)	hypothetical protein	0.0086	0.092	0.1019
Schistosoma mansoni	protein kinase	0.005	0.0402	0.0484
Echinococcus granulosus	receptor type guanylyl cyclase	0.005	0.0402	0.0445
Loa Loa (eye worm)	hypothetical protein	0.005	0.0402	0.0445
Entamoeba histolytica	hypothetical protein	0.005	0.0402	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0118	0.1379	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.026 uM	Displacement of [125I]-PYY from human NPYY2 receptor	ChEMBL.	24365162

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: CHEMBL3104196

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 1817815