TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.491 | Formula: C24H28N2O3
H donors: 0 H acceptors: 1 LogP: 3.87 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCOc1ccc(cc1)n1ccc(cc1=O)OCc1ccccc1)CC
InChi: 1S/C24H28N2O3/c1-3-25(4-2)16-17-28-22-12-10-21(11-13-22)26-15-14-23(18-24(26)27)29-19-20-8-6-5-7-9-20/h5-15,18H,3-4,16-17,19H2,1-2H3
InChiKey: BZUVXLPHVGFEJA-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	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Homo sapiens	melanin-concentrating hormone receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0085	0.0083
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0584	0.0584
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1494	0.1493
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0112	0.1494	0.1494
Loa Loa (eye worm)	leucyl aminopeptidase	0.0112	0.1494	0.1493
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0011	0.0009
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0584	0.0584
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0011	0.0011
Echinococcus multilocularis	roundabout 2	0.0017	0.0124	0.0122
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0483	0.3179
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0014	0.0085	0.0083
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0036	0.0036
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0112	0.1494	0.5
Onchocerca volvulus	Fxna peptidase homolog	0.0112	0.1494	0.1493
Schistosoma mansoni	nephrin	0.0013	0.0074	0.0074
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0112	0.1494	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1494	0.1493
Leishmania major	hypothetical protein, conserved	0.0112	0.1494	0.5
Echinococcus multilocularis	plexin a4	0.0023	0.0217	0.0215
Onchocerca volvulus		0.0112	0.1494	0.1493
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0704	1	1
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0009	0.0011	0.0009
Schistosoma mansoni	hypothetical protein	0.0008	0.0002	0.0002
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0011	0.0009
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0172	0.2357	0.2355
Schistosoma mansoni	plexin	0.0011	0.0048	0.0048
Onchocerca volvulus		0.002	0.0165	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0124	0.0122
Echinococcus granulosus	defective proboscis extension response	0.0011	0.0036	0.0034
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0112	0.1494	0.5
Echinococcus granulosus	plexin a4	0.0023	0.0217	0.0215
Schistosoma mansoni	hypothetical protein	0.0008	0.0002	0.0002
Echinococcus granulosus	roundabout 2	0.0017	0.0124	0.0122
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.1494	1
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.1494	1
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0112	0.1494	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0036	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0036	0.0034
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0011	0.0009
Schistosoma mansoni	cell adhesion molecule	0.0014	0.0085	0.0085
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.007	0.0068
Toxoplasma gondii	hypothetical protein	0.0112	0.1494	0.5
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0009	0.0011	0.0009
Loa Loa (eye worm)	hypothetical protein	0.002	0.0165	0.0164
Toxoplasma gondii	peptidase, M28 family protein	0.0112	0.1494	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.007	0.007
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0011	0.0009
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0011	0.0009
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.1494	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0048	0.0046
Schistosoma mansoni	hypothetical protein	0.0011	0.0048	0.0048
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0112	0.1494	0.1494
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0011	0.0009
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0036	0.0036
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0011	0.0009
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0009	0.0011	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0036	0.0034
Schistosoma mansoni	vesicular amine transporter	0.0013	0.0078	0.0078
Brugia malayi	plexin A	0.0023	0.0217	0.0215
Trypanosoma brucei	glutaminyl cyclase, putative	0.0112	0.1494	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0124	0.0122
Brugia malayi	FXNA	0.0112	0.1494	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0036	0.0034
Brugia malayi	hypothetical protein	0.0011	0.0036	0.0034
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0704	1	1
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0112	0.1494	0.5
Brugia malayi	leucyl aminopeptidase	0.0112	0.1494	0.1493
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.0036	0.0034
Brugia malayi	nicalin	0.0112	0.1494	0.1493
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.0036	0.0034
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0112	0.1494	1
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0704	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0011	0.0009
Mycobacterium tuberculosis	Conserved protein	0.0112	0.1494	0.5
Echinococcus granulosus	neuroglian	0.0013	0.0074	0.0073
Schistosoma mansoni	plexin	0.002	0.0165	0.0165
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.007	0.0068
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0036	0.0034
Onchocerca volvulus	Fxna peptidase homolog	0.0112	0.1494	0.1493
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0011	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0013	0.007	0.0068
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0704	1	1
Loa Loa (eye worm)	plexin A	0.0023	0.0217	0.0215
Onchocerca volvulus	Tyrosine kinase homolog	0.0161	0.2195	0.2193
Brugia malayi	Plexin repeat family protein	0.002	0.0165	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0704	1	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0011	0.0011
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0112	0.1494	0.1493
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0112	0.1494	0.1493
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0011	0.0011
Onchocerca volvulus		0.0156	0.2128	0.2127
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0009	0.0011	0.0009
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0112	0.1494	0.1493
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0525	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0011	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0036	0.0034
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0483	0.3179
Echinococcus granulosus	Immunoglobulin	0.0011	0.0036	0.0034
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0112	0.1494	0.1494
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0525	0.0523
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0172	0.2357	0.2355
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1494	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0036	0.0034
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0525	0.0523
Schistosoma mansoni	semaphorin 5-related	0.0008	0.0002	0.0002
Echinococcus multilocularis	neuroglian	0.0013	0.0074	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0039	0.044	0.0438
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0011	0.0011
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.007	0.0068
Onchocerca volvulus	Fxna peptidase homolog	0.0112	0.1494	0.1493
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0011	0.0011
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0525	0.0523
Echinococcus granulosus	twitchin	0.0013	0.0074	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1494	0.1493
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.007	0.0068
Brugia malayi	Fibronectin type III domain containing protein	0.0011	0.0036	0.0034
Leishmania major	glutaminyl cyclase, putative	0.0112	0.1494	0.5
Mycobacterium ulcerans	hypothetical protein	0.0112	0.1494	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0011	0.0009
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.007	0.0068
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0036	0.0034
Schistosoma mansoni	nicalin (M28 family)	0.0112	0.1494	0.1494
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0112	0.1494	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.6 nM	Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay	ChEMBL.	21190859
IC50 (binding)	= 9.8 nM	Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells	ChEMBL.	21190859
IC50 (functional)	= 24 nM	Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay	ChEMBL.	21190859

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: CHEMBL1642485

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 1465301