TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 575.698 | Formula: C32H41N5O5
H donors: 3 H acceptors: 3 LogP: 3.38 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCO/C(=C/1\C(=NC(=C(C1c1cccc(c1)NC(=O)NCCCN1CCN(CC1)c1ccccc1)C(=O)OC)C)C)/O
InChi: 1S/C32H41N5O5/c1-5-42-31(39)28-23(3)34-22(2)27(30(38)41-4)29(28)24-11-9-12-25(21-24)35-32(40)33-15-10-16-36-17-19-37(20-18-36)26-13-7-6-8-14-26/h6-9,11-14,21,29,39H,5,10,15-20H2,1-4H3,(H2,33,35,40)/b31-28+
InChiKey: VZZYDPJKIQLWEV-CCFHIKDMSA-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 Y1	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
Brugia malayi	follicle stimulating hormone receptor	neuropeptide Y receptor Y1	384 aa	345 aa	22.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	ABC transporter family protein	0.0065	0.2573	0.2573
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0133	0.7039	0.6014
Leishmania major	pentamidine resistance protein 1	0.0178	1	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0133	0.7039	0.6014
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0133	0.7039	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0133	0.7039	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0065	0.2573	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0133	0.7039	0.6092
Loa Loa (eye worm)	hypothetical protein	0.0131	0.689	0.689
Loa Loa (eye worm)	hypothetical protein	0.0065	0.2573	0.2573
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0133	0.7039	1
Schistosoma mansoni	smdr2	0.0133	0.7039	0.6092
Entamoeba histolytica	P-glycoprotein 6, putative	0.0065	0.2573	0.0197
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.007	0.2909	0.1052
Leishmania major	p-glycoprotein	0.0133	0.7039	0.7039
Plasmodium vivax	multidrug resistance protein 1, putative	0.0133	0.7039	1
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0115	0.587	0.587
Schistosoma mansoni	multidrug resistance protein	0.0178	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0065	0.2573	0.0197
Loa Loa (eye worm)	ABC transporter	0.0065	0.2573	0.2573
Schistosoma mansoni	multidrug resistance protein	0.0133	0.7039	0.6092
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0065	0.2573	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0065	0.2573	0.0197
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0178	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0133	0.7039	0.6092
Schistosoma mansoni	multidrug resistance protein	0.0133	0.7039	0.6092
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0133	0.7039	0.6014
Trichomonas vaginalis	ABC transporter, putative	0.0133	0.7039	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0178	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0133	0.7039	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0133	0.7039	0.6092
Echinococcus granulosus	multidrug resistance associated protein 7	0.0178	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0133	0.7039	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0133	0.7039	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0133	0.7039	0.6014
Echinococcus granulosus	multidrug resistance associated protein 1	0.0178	1	1
Leishmania major	p-glycoprotein e	0.0178	1	1
Leishmania major	ATP-binding cassette protein subfamily B, member 3, putative	0.0065	0.2573	0.2573
Schistosoma mansoni	multidrug resistance protein	0.0065	0.2573	0.0197
Trypanosoma brucei	ABC transporter, mitochondrial, putative	0.0065	0.2573	0.2573
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0133	0.7039	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0133	0.7039	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0178	1	1
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0178	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0133	0.7039	1
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0065	0.2573	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0063	0.2424	0.2424
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0133	0.7039	1
Leishmania major	ATP-binding cassette protein subfamily C, member 8, putative	0.0065	0.2573	0.2573
Loa Loa (eye worm)	multidrug resistance protein 3	0.0133	0.7039	0.7039
Trypanosoma brucei	p-glycoprotein	0.0178	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2424	0.2424
Echinococcus multilocularis	multidrug resistance protein 1	0.007	0.2909	0.0453
Brugia malayi	multidrug resistance related protein 1	0.0178	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0065	0.2573	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0133	0.7039	0.6014
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0178	1	1
Trypanosoma cruzi	hypothetical protein	0.0113	0.5721	0.5721
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0133	0.7039	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0133	0.7039	0.6014
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0133	0.7039	0.7039
Loa Loa (eye worm)	ABC transporter	0.0065	0.2573	0.2573
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0133	0.7039	1
Brugia malayi	ABC transporter family protein	0.0133	0.7039	0.7039
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0065	0.2573	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0178	1	1
Entamoeba histolytica	P-glycoprotein-5	0.0133	0.7039	0.6092
Trypanosoma brucei	ABC transporter of the mitochondrion, putative	0.0065	0.2573	0.2573
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0178	1	1
Entamoeba histolytica	P-glycoprotein 6, putative	0.0065	0.2573	0.0197
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0178	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0133	0.7039	1
Echinococcus granulosus	multidrug resistance protein 1	0.007	0.2909	0.0641
Trypanosoma cruzi	ABC transporter of the mitochondrion, putative	0.0065	0.2573	0.2573
Brugia malayi	ABC transporter	0.0065	0.2573	0.2573
Loa Loa (eye worm)	hypothetical protein	0.0178	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0065	0.2573	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0133	0.7039	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0133	0.7039	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0133	0.7039	0.6014
Loa Loa (eye worm)	hypothetical protein	0.0176	0.9851	0.9851
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0178	1	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0133	0.7039	0.6092
Giardia lamblia	ABC transporter, putative	0.0178	1	1
Trypanosoma brucei	multidrug resistance protein E	0.0178	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0133	0.7039	1
Brugia malayi	ABC transporter	0.0063	0.2424	0.2424
Echinococcus granulosus	multidrug resistance protein 1	0.007	0.2909	0.0641
Brugia malayi	ABC transporter family protein	0.0065	0.2573	0.2573
Leishmania major	ATP-binding cassette protein subfamily B, member 1, putative	0.0065	0.2573	0.2573
Trypanosoma cruzi	ABC transporter, mitochondrial, putative	0.0065	0.2573	0.2573
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0065	0.2573	0.2573
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0133	0.7039	0.6092
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0178	1	1
Entamoeba histolytica	P-glycoprotein-1	0.0133	0.7039	0.6092
Loa Loa (eye worm)	hypothetical protein	0.0133	0.7039	0.7039
Echinococcus multilocularis	ATP binding cassette sub family B	0.0131	0.689	0.5813
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0178	1	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0178	1	1
Echinococcus granulosus	multidrug resistance associated protein 4	0.0113	0.5721	0.4352
Trichomonas vaginalis	abcb9, putative	0.0133	0.7039	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0133	0.7039	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0178	1	1
Onchocerca volvulus		0.0133	0.7039	0.5
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0178	1	1
Trichomonas vaginalis	taga, putative	0.0133	0.7039	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0065	0.2573	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0133	0.7039	0.6092
Brugia malayi	P-glycoprotein-like protein	0.0065	0.2573	0.2573
Schistosoma mansoni	multidrug resistance protein	0.0178	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0133	0.7039	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0133	0.7039	1
Trichomonas vaginalis	abcb9, putative	0.0133	0.7039	1
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0113	0.5721	0.4238
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0133	0.7039	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.7039	0.7039
Trichomonas vaginalis	ABC transporter, putative	0.0133	0.7039	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0065	0.2573	0.2573
Entamoeba histolytica	hypothetical protein	0.0178	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0133	0.7039	0.6014
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0178	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0178	1	1
Schistosoma mansoni	smdr1	0.0065	0.2573	0.0197
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0133	0.7039	1
Plasmodium falciparum	multidrug resistance protein 1	0.0133	0.7039	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0178	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0131	0.689	0.5895
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0065	0.2573	1
Schistosoma mansoni	multidrug resistance protein	0.0178	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0065	0.2573	0.0323
Echinococcus multilocularis	multidrug resistance protein 1	0.0133	0.7039	0.6014
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0133	0.7039	0.7039
Entamoeba histolytica	P-glycoprotein-2, putative	0.0133	0.7039	0.6092
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0065	0.2573	0.5
Brugia malayi	hypothetical protein	0.0065	0.2573	0.2573
Entamoeba histolytica	P-glycoprotein-2	0.0133	0.7039	0.6092
Echinococcus granulosus	multidrug resistance protein 1	0.0133	0.7039	0.6092
Brugia malayi	multidrug resistance protein 3	0.0133	0.7039	0.7039
Schistosoma mansoni	multidrug resistance protein	0.0133	0.7039	0.6092
Loa Loa (eye worm)	hypothetical protein	0.0178	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0133	0.7039	1
Trichomonas vaginalis	ABC transporter, putative	0.0133	0.7039	1
Loa Loa (eye worm)	ABC transporter	0.0065	0.2573	0.2573
Entamoeba histolytica	ABC transporter, putative	0.0178	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0133	0.7039	0.6092
Trichomonas vaginalis	abcb9, putative	0.0133	0.7039	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0133	0.7039	0.6092
Entamoeba histolytica	multidrug resistance protein, putative	0.0178	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0133	0.7039	1
Schistosoma mansoni	multidrug resistance protein	0.0178	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0133	0.7039	1
Leishmania major	ABC-thiol transporter	0.0178	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0178	1	1
Brugia malayi	ABC transporter family protein	0.0065	0.2573	0.2573
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0065	0.2573	0.0197
Giardia lamblia	MRP-like ABC transporter	0.0178	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0133	0.7039	0.6092
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0133	0.7039	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0178	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0176	0.9851	0.9803

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 66 nM	Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane	ChEMBL.	11814801
Ki (binding)	= 66 nM	Inhibition of binding of [125I]-PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane	ChEMBL.	11814801

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

No external resources registered for this compound

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 216840