TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 761.788 | Formula: C36H46F3N7O8
H donors: 8 H acceptors: 6 LogP: 0.64 Rotable bonds: 25
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)C(F)(F)F.NCCOCCOCCNC(=O)/N=C(\NCCC[C@@H](C(=O)NCc1ccc(cc1)O)NC(=O)C(c1ccccc1)c1ccccc1)/N
InChi: 1S/C34H45N7O6.C2HF3O2/c35-17-20-46-22-23-47-21-19-38-34(45)41-33(36)37-18-7-12-29(31(43)39-24-25-13-15-28(42)16-14-25)40-32(44)30(26-8-3-1-4-9-26)27-10-5-2-6-11-27;3-2(4,5)1(6)7/h1-6,8-11,13-16,29-30,42H,7,12,17-24,35H2,(H,39,43)(H,40,44)(H4,36,37,38,41,45);(H,6,7)/t29-;/m0./s1
InChiKey: JXFDXGIWTUPDDW-JMAPEOGHSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	neuropeptide Y receptor Y1	Starlite/ChEMBL	References
Homo sapiens	neuropeptide Y receptor Y2	Starlite/ChEMBL	References
Homo sapiens	neuropeptide Y receptor Y5	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 mansoni	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	follicle stimulating hormone receptor	neuropeptide Y receptor Y1	384 aa	345 aa	22.0 %
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
Onchocerca volvulus		0.0462	0.2034	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Plasmodium vivax	vivapain-2	0.0462	0.2034	0.8074
Trypanosoma cruzi	cysteine peptidase, putative	0.0707	0.4644	0.4617
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0362	0.0979	0.3173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0462	0.2034	0.1994
Plasmodium vivax	vivapain-1	0.0275	0.005	0.0198
Echinococcus multilocularis	cysteine protease	0.0462	0.2034	0.1994
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Trypanosoma cruzi	cruzipain precursor, putative	0.0707	0.4644	0.4617
Onchocerca volvulus		0.0462	0.2034	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Leishmania major	cathepsin L-like protease	0.0707	0.4644	1
Plasmodium vivax	vivapain-3	0.0275	0.005	0.0198
Onchocerca volvulus	Cathepsin F homolog	0.0462	0.2034	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0507	0.2519	1
Entamoeba histolytica	cysteine proteinase, putative	0.0462	0.2034	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776
Trypanosoma cruzi	cysteine peptidase, putative	0.0707	0.4644	0.4617
Schistosoma mansoni	cathepsin F (C01 family)	0.0462	0.2034	0.1994
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0312	0.0444	0.0396
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0462	0.2034	0.1994
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Brugia malayi	Cathepsin L-like precursor	0.0462	0.2034	0.1994
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0462	0.2034	0.1994
Onchocerca volvulus		0.0462	0.2034	1
Onchocerca volvulus		0.0462	0.2034	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776
Brugia malayi	Papain family cysteine protease containing protein	0.0462	0.2034	0.1994
Loa Loa (eye worm)	hypothetical protein	0.121	1	1
Giardia lamblia	Cathepsin B precursor	0.055	0.2977	1
Loa Loa (eye worm)	cathepsin B	0.055	0.2977	0.2651
Echinococcus granulosus	cathepsin b	0.121	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Onchocerca volvulus		0.0462	0.2034	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Giardia lamblia	Cathepsin B precursor	0.055	0.2977	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0371	0.107	0.1025
Echinococcus granulosus	cathepsin b	0.121	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0462	0.2034	0.8074
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.121	1	1
Brugia malayi	Cathepsin L-like precursor	0.0462	0.2034	0.1994
Echinococcus multilocularis	cathepsin b	0.121	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776
Onchocerca volvulus	Cathepsin L homolog	0.0462	0.2034	1
Echinococcus multilocularis	cysteine protease	0.0462	0.2034	0.1994
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0507	0.2519	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0707	0.4644	0.4617
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0507	0.2519	0.846
Entamoeba histolytica	cysteine proteinase, putative	0.0462	0.2034	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0462	0.2034	0.1994
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776
Onchocerca volvulus	Cathepsin L homolog	0.0462	0.2034	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.121	1	1
Echinococcus granulosus	cathepsin l1	0.0462	0.2034	0.1994
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Brugia malayi	Cathepsin L-like precursor	0.0462	0.2034	0.1994
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0557	0.3054	0.3019
Brugia malayi	Cathepsin L-like precursor	0.0312	0.0444	0.0396
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.0444	0.1346
Toxoplasma gondii	cathepsin B	0.055	0.2977	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0462	0.2034	0.1994
Onchocerca volvulus		0.0462	0.2034	1
Echinococcus granulosus	cathepsin l1	0.0312	0.0444	0.0396
Loa Loa (eye worm)	fibroinase	0.0462	0.2034	0.1664
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.055	0.2977	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776
Toxoplasma gondii	cathepsin CPC1	0.0507	0.2519	0.846
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776
Trypanosoma brucei	cysteine peptidase C (CPC)	0.055	0.2977	0.6373
Brugia malayi	Cathepsin L-like precursor	0.0462	0.2034	0.1994
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0462	0.2034	0.1994
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0507	0.2519	0.2481
Brugia malayi	Cathepsin L-like precursor	0.0462	0.2034	0.1994
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0275	0.005	0.0198
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0462	0.2034	0.8074
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0462	0.2034	0.1664
Toxoplasma gondii	cathepsin CPL	0.0462	0.2034	0.683
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.0444	0.1346
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0462	0.2034	0.6776
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Entamoeba histolytica	cysteine proteinase, putative	0.0312	0.0444	0.1986
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0462	0.2034	0.6776
Echinococcus multilocularis	cathepsin L cysteine protease	0.0462	0.2034	0.1994
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0507	0.2519	1
Loa Loa (eye worm)	hypothetical protein	0.0462	0.2034	0.1664
Giardia lamblia	Cathepsin B precursor	0.055	0.2977	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Loa Loa (eye worm)	ctsf protein	0.0462	0.2034	0.1664
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.055	0.2977	0.2942
Leishmania major	cathepsin L-like protease	0.0707	0.4644	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0462	0.2034	0.1994
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.121	1	1
Loa Loa (eye worm)	cysteine protease	0.0462	0.2034	0.1664
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0462	0.2034	0.1664
Echinococcus multilocularis	cathepsin b	0.121	1	1
Brugia malayi	cathepsin L-like precursor	0.0312	0.0444	0.0396
Leishmania major	cathepsin L-like protease	0.0707	0.4644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0507	0.2519	0.846
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Brugia malayi	Cathepsin L-like precursor	0.0462	0.2034	0.1994
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.055	0.2977	0.2942
Plasmodium vivax	unspecified product	0.0275	0.005	0.0198
Entamoeba histolytica	cysteine protease, putative	0.0462	0.2034	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.121	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.121	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0312	0.0444	0.0396
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0462	0.2034	0.8074
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Brugia malayi	Cathepsin L-like precursor	0.0312	0.0444	0.0396
Plasmodium vivax	vivapain-2	0.0462	0.2034	0.8074
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0507	0.2519	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.055	0.2977	0.3616
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0707	0.4644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Onchocerca volvulus		0.0462	0.2034	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0462	0.2034	0.6776
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0462	0.2034	0.6776

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)		Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis	ChEMBL.	24074877
Ki (binding)	> 5000 nM	Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis	ChEMBL.	24074877
Ki (binding)	> 5000 nM	Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis	ChEMBL.	24074877
Ki (binding)	> 5000 nM	Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells	ChEMBL.	24074877

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: CHEMBL2440931

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 1795575