TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 388.419 | Formula: C22H20N4O3
H donors: 1 H acceptors: 4 LogP: 2.81 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@@H]1CC[C@]2(CC1)OC(=O)c1c2cccn1)Nc1ccn(n1)c1ccccc1
InChi: 1S/C22H20N4O3/c27-20(24-18-10-14-26(25-18)16-5-2-1-3-6-16)15-8-11-22(12-9-15)17-7-4-13-23-19(17)21(28)29-22/h1-7,10,13-15H,8-9,11-12H2,(H,24,25,27)/t15-,22-
InChiKey: APBFRNCTSXYWFB-VVONHTQRSA-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 Y5	Starlite/ChEMBL	References
Rattus norvegicus	Neuropeptide Y receptor type 5	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	biogenic amine (5HT) receptor	Neuropeptide Y receptor type 5	445 aa	420 aa	21.9 %
Onchocerca volvulus		Neuropeptide Y receptor type 5	445 aa	415 aa	20.7 %
Echinococcus granulosus	g protein coupled receptor	Neuropeptide Y receptor type 5	445 aa	455 aa	21.5 %
Schistosoma mansoni	amine GPCR	Neuropeptide Y receptor type 5	445 aa	435 aa	23.2 %
Echinococcus multilocularis	neuropeptides capa receptor	Neuropeptide Y receptor type 5	445 aa	436 aa	20.2 %
Echinococcus granulosus	g protein coupled receptor	Neuropeptide Y receptor type 5	445 aa	431 aa	25.8 %
Echinococcus multilocularis	g protein coupled receptor	Neuropeptide Y receptor type 5	445 aa	432 aa	25.2 %
Echinococcus multilocularis	g protein coupled receptor	Neuropeptide Y receptor type 5	445 aa	456 aa	22.6 %
Echinococcus multilocularis	serotonin receptor	Neuropeptide Y receptor type 5	445 aa	431 aa	21.3 %
Onchocerca volvulus		Neuropeptide Y receptor type 5	445 aa	401 aa	23.9 %
Echinococcus granulosus	biogenic amine 5HT receptor	Neuropeptide Y receptor type 5	445 aa	420 aa	22.6 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Neuropeptide Y receptor type 5	445 aa	376 aa	27.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	Probable polyketide synthase Pks1	0.003	0.1071	0.481
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.004	0.1707	1
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.3486	0.3426
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0028	0.097	0.0765
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0026	0.0863	0.078
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0028	0.097	0.4065
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.1707	1
Mycobacterium leprae	Polyketide synthase Pks13	0.0042	0.1775	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0028	0.097	0.4065
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0028	0.097	0.4065
Onchocerca volvulus		0.0026	0.0863	0.1213
Leishmania major	alpha glucosidase II subunit, putative	0.004	0.1707	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0222	0.0133
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0023	0.0673	0.3792
Toxoplasma gondii	type I fatty acid synthase, putative	0.002	0.0501	0.218
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.1707	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3486	0.2613
Echinococcus granulosus	lysosomal alpha glucosidase	0.0182	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.004	0.1707	0.1518
Trichomonas vaginalis	maltase-glucoamylase, putative	0.004	0.1707	1
Mycobacterium ulcerans	thioesterase	0.0023	0.0699	0.2064
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.1707	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.003	0.1071	0.6033
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0028	0.097	0.4065
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.1707	1
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.003	0.1071	0.481
Echinococcus granulosus	tar DNA binding protein	0.0071	0.3486	0.2145
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0018	0.0398	0.1514
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0182	1	1
Mycobacterium ulcerans	thioesterase TesA	0.0023	0.0699	0.2064
Loa Loa (eye worm)	RNA binding protein	0.0071	0.3486	0.3426
Trichomonas vaginalis	sucrase-isomaltase, putative	0.004	0.1707	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.004	0.1707	0.1631
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0254	0.0165
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0028	0.097	0.5463
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.3486	0.3426
Mycobacterium ulcerans	polyketide synthase	0.003	0.1071	0.481
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0028	0.097	0.5463
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.1707	1
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0023	0.0699	0.3934
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3486	0.2613
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0042	0.1775	1
Brugia malayi	TAR-binding protein	0.0071	0.3486	0.3337
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0053	0.2428	0.2256
Onchocerca volvulus		0.0105	0.5506	1
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0023	0.0699	0.2064
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.003	0.1071	0.6033
Mycobacterium ulcerans	polyketide synthase Pks13	0.0042	0.1775	1
Onchocerca volvulus		0.0048	0.2176	0.3698
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.003	0.1071	0.481
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.003	0.1071	0.481
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.003	0.1071	0.6033
Schistosoma mansoni	alpha-glucosidase	0.0157	0.8516	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0863	0.0655
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0016	0.0267	0.1505
Brugia malayi	RNA binding protein	0.0071	0.3486	0.3337
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0182	1	1
Mycobacterium ulcerans	polyketide synthase	0.0028	0.097	0.4065
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3486	0.2613
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.3486	0.3337
Trypanosoma brucei	glucosidase, putative	0.004	0.1707	1
Onchocerca volvulus	Fatty acid synthase homolog	0.005	0.2277	0.3889
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.002	0.0511	0.288
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0026	0.0863	0.4861
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0027	0.092	0.5182
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3486	0.2613
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0182	1	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0027	0.092	0.5182
Loa Loa (eye worm)	fatty acid synthase	0.0027	0.0948	0.0866
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.003	0.1071	0.481
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.1707	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0028	0.097	0.4065
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2077	0.2005
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0042	0.1775	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0022	0.0652	0.172
Schistosoma mansoni	alpha-glucosidase	0.0157	0.8516	1
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.3486	0.2145
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.004	0.1707	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.1707	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3486	0.2613
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.004	0.1707	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.1707	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.1707	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0022	0.0652	0.172
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0028	0.097	0.5463
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0022	0.0652	0.172
Toxoplasma gondii	type I fatty acid synthase, putative	0.003	0.1071	0.588
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0028	0.097	0.4065

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.7 nM	Inhibition of rat Y5 receptor	ChEMBL.	19720539
IC50 (binding)	= 4.4 nM	Displacement of [125I]PYY from human recombinant Y5 receptor	ChEMBL.	19720539

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: CHEMBL594163

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 1091704