TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.838 | Formula: C17H24ClN2O2-
H donors: 0 H acceptors: 1 LogP: 3.57 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=CN([C@H]1[C@@H](CCc2c1ccc(c2)OC)N1CCCC1)C.[Cl-]
InChi: 1S/C17H24N2O2.ClH/c1-18(12-20)17-15-7-6-14(21-2)11-13(15)5-8-16(17)19-9-3-4-10-19;/h6-7,11-12,16-17H,3-5,8-10H2,1-2H3;1H/p-1/t16-,17-;/m0./s1
InChiKey: FAIMDBLTYULVEF-QJHJCNPRSA-M

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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	protein jagged 1	0.007	0.0101	0.0071
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0118	0.0456	1
Brugia malayi	Blistered cuticle protein 3	0.0216	0.1168	0.2361
Echinococcus granulosus	neurogenic locus notch protein	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Onchocerca volvulus		0.026	0.1494	1
Brugia malayi	EGF-like domain containing protein	0.007	0.0101	0.0147
Mycobacterium leprae	conserved hypothetical protein	0.0073	0.0126	0.5
Echinococcus multilocularis	neurogenic locus notch protein	0.007	0.0101	0.0071
Schistosoma mansoni	notch	0.007	0.0101	0.0071
Loa Loa (eye worm)	blistered cuticle protein 3	0.0216	0.1168	0.2407
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0101	0.033	0.0301
Loa Loa (eye worm)	CYP4Cod1	0.0109	0.0385	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Schistosoma mansoni	thyroid hormone receptor	0.0578	0.3817	0.3799
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Schistosoma mansoni	ap endonuclease	0.0118	0.0456	0.0428
Echinococcus multilocularis	microtubule associated protein 2	0.1424	1	1
Echinococcus granulosus	fibropellin Ia	0.007	0.0101	0.0071
Echinococcus multilocularis	caspase	0.0101	0.033	0.0301
Brugia malayi	Peroxidasin	0.0216	0.1168	0.2361
Schistosoma mansoni	hypothetical protein	0.007	0.0101	0.0071
Brugia malayi	Cytochrome P450 family protein	0.0109	0.0385	0.0736
Echinococcus multilocularis	slit 2 protein	0.007	0.0101	0.0071
Loa Loa (eye worm)	animal heme peroxidase	0.0216	0.1168	0.2407
Loa Loa (eye worm)	notch protein	0.007	0.0101	0.0207
Echinococcus multilocularis	neurogenic locus notch protein 4	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0063	0.0129
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.026	0.1494	0.3036
Schistosoma mansoni	notch	0.007	0.0101	0.0071
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0118	0.0456	1
Echinococcus multilocularis	peroxidasin	0.0216	0.1168	0.1142
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0118	0.0456	1
Schistosoma mansoni	hypothetical protein	0.007	0.0101	0.0071
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0535	0.3503	0.3484
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0118	0.0456	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Echinococcus granulosus	protein jagged 2	0.007	0.0101	0.0071
Brugia malayi	Animal haem peroxidase family protein	0.0216	0.1168	0.2361
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Schistosoma mansoni	hypothetical protein	0.0535	0.3503	0.3484
Brugia malayi	Cytochrome P450 family protein	0.0082	0.0194	0.034
Loa Loa (eye worm)	animal heme peroxidase	0.0216	0.1168	0.2407
Schistosoma mansoni	laminin gamma-3 chain	0.007	0.0101	0.0071
Echinococcus multilocularis	neurogenic locus protein delta	0.007	0.0101	0.0071
Schistosoma mansoni	cell polarity protein	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Brugia malayi	Calcium binding EGF domain containing protein	0.007	0.0101	0.0147
Echinococcus granulosus	delta-like protein 1	0.007	0.0101	0.0071
Echinococcus granulosus	notch	0.007	0.0101	0.0071
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0118	0.0456	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0109	0.0385	0.0792
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0073	0.0126	0.2267
Onchocerca volvulus		0.0216	0.1168	0.7663
Trichomonas vaginalis	ap endonuclease, putative	0.0118	0.0456	0.5
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0073	0.0126	0.1403
Trichomonas vaginalis	ap endonuclease, putative	0.0118	0.0456	0.5
Onchocerca volvulus		0.0216	0.1168	0.7663
Brugia malayi	follicle stimulating hormone receptor	0.072	0.4853	1
Onchocerca volvulus	Peroxidase homolog	0.0216	0.1168	0.7663
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0535	0.3503	0.3484
Schistosoma mansoni	caspase-3 (C14 family)	0.0101	0.033	0.0301
Echinococcus granulosus	neural cadherin	0.007	0.0101	0.0071
Onchocerca volvulus	Chorion peroxidase homolog	0.0216	0.1168	0.7663
Echinococcus granulosus	protein jagged 1	0.007	0.0101	0.0071
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0109	0.0385	0.8321
Echinococcus granulosus	caspase 3	0.0074	0.0132	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Echinococcus granulosus	protein jagged 2	0.007	0.0101	0.0071
Leishmania major	cytochrome p450-like protein	0.0109	0.0385	0.8321
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0073	0.0126	0.1403
Brugia malayi	Animal haem peroxidase family protein	0.0216	0.1168	0.2361
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0066	0.0072	0.0043
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0118	0.0456	0.094
Brugia malayi	EGF-like domain containing protein	0.007	0.0101	0.0147
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0073	0.0126	0.5
Echinococcus multilocularis	fibropellin Ia	0.007	0.0101	0.0071
Echinococcus granulosus	neurogenic locus notch protein	0.007	0.0101	0.0071
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0073	0.0126	0.2267
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0118	0.0456	1
Schistosoma mansoni	notch	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0118	0.0456	0.0428
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0101	0.033	0.0301
Loa Loa (eye worm)	cytochrome P450 family protein	0.0082	0.0194	0.0399
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Leishmania major	phosphopantetheinyl transferase-like protein	0.0073	0.0126	0.2267
Brugia malayi	EGF-like domain containing protein	0.007	0.0101	0.0147
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0072	0.1005
Schistosoma mansoni	septate junction protein	0.007	0.0101	0.0071
Schistosoma mansoni	hypothetical protein	0.007	0.0101	0.0071
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	0.0072	0.1005
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Schistosoma mansoni	notch	0.007	0.0101	0.0071
Loa Loa (eye worm)	animal heme peroxidase	0.0216	0.1168	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.0072	0.0043
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0118	0.0456	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.0072	0.0043
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Schistosoma mansoni	hypothetical protein	0.007	0.0101	0.0071
Echinococcus multilocularis	L aminoadipate semialdehyde	0.026	0.1494	0.1469
Schistosoma mansoni	peroxidasin	0.0216	0.1168	0.1142
Schistosoma mansoni	notch	0.007	0.0101	0.0071
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.026	0.1494	0.1469
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.007	0.0101	0.0147
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0072	0.1005
Echinococcus granulosus	slit 2 protein	0.007	0.0101	0.0071
Schistosoma mansoni	caspase-7 (C14 family)	0.0101	0.033	0.0301
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0118	0.0456	1
Schistosoma mansoni	thyroid hormone receptor	0.0578	0.3817	0.3799
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Onchocerca volvulus	Peroxidasin homolog	0.0216	0.1168	0.7663
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Onchocerca volvulus	Peroxidase homolog	0.0216	0.1168	0.7663
Schistosoma mansoni	notch	0.007	0.0101	0.0071
Brugia malayi	EGF-like domain containing protein	0.007	0.0101	0.0147
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Echinococcus granulosus	L aminoadipate semialdehyde	0.026	0.1494	0.1469
Brugia malayi	Animal haem peroxidase family protein	0.0216	0.1168	0.2361
Echinococcus multilocularis	caspase 3	0.0074	0.0132	0.0103
Echinococcus multilocularis	protein jagged 1	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0118	0.0456	1
Schistosoma mansoni	slit	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Brugia malayi	Cadherin domain containing protein	0.007	0.0101	0.0147
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.072	0.4853	1
Schistosoma mansoni	ap endonuclease	0.0118	0.0456	0.0428
Onchocerca volvulus	Peroxidasin homolog	0.0216	0.1168	0.7663
Schistosoma mansoni	hypothetical protein	0.007	0.0101	0.0071
Echinococcus multilocularis	notch	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.026	0.1494	0.3078
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	0.0072	0.0043
Onchocerca volvulus		0.0216	0.1168	0.7663
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0578	0.3817	0.3799
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Brugia malayi	Animal haem peroxidase family protein	0.0216	0.1168	0.2361
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Brugia malayi	Cytochrome P450 family protein	0.0109	0.0385	0.0736
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0118	0.0456	0.0428
Echinococcus multilocularis	neural cadherin	0.007	0.0101	0.0071
Trypanosoma brucei	cytochrome P450, putative	0.0109	0.0385	0.7829
Loa Loa (eye worm)	cytochrome P450 family protein	0.0109	0.0385	0.0792
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0118	0.0456	1
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Echinococcus granulosus	neurogenic locus protein delta	0.007	0.0101	0.0071
Brugia malayi	GCC2 and GCC3 family protein	0.007	0.0101	0.0147
Echinococcus multilocularis	protein jagged 1	0.007	0.0101	0.0071
Brugia malayi	Muscle positioning protein 4	0.007	0.0101	0.0147
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	0.0072	0.1005
Echinococcus granulosus	neurogenic locus notch protein 4	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Brugia malayi	EGF-like domain containing protein	0.007	0.0101	0.0147
Brugia malayi	Calcium binding EGF domain containing protein	0.007	0.0101	0.0147
Echinococcus multilocularis	neurogenic locus protein delta	0.007	0.0101	0.0071
Echinococcus multilocularis	neurogenic locus notch protein	0.007	0.0101	0.0071
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0118	0.0456	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0118	0.0456	0.0885
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0118	0.0456	1
Echinococcus granulosus	caspase	0.0101	0.033	0.0301
Toxoplasma gondii	exonuclease III APE	0.0118	0.0456	1
Loa Loa (eye worm)	Notch2	0.007	0.0101	0.0207
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0073	0.0126	0.2267
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Brugia malayi	notch-like transmembrane receptor	0.007	0.0101	0.0147
Brugia malayi	EGF-like domain containing protein	0.007	0.0101	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1168	0.2407
Toxoplasma gondii	EGF family domain-containing protein	0.007	0.0101	0.0736
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Brugia malayi	Animal haem peroxidase family protein	0.0216	0.1168	0.2361
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Schistosoma mansoni	hypothetical protein	0.007	0.0101	0.0071
Loa Loa (eye worm)	hypothetical protein	0.007	0.0101	0.0207
Echinococcus multilocularis	protein jagged 2	0.007	0.0101	0.0071
Schistosoma mansoni	microtubule-associated protein tau	0.1424	1	1
Brugia malayi	Cadherin domain containing protein	0.007	0.0101	0.0147
Schistosoma mansoni	peroxidasin	0.0216	0.1168	0.1142
Brugia malayi	hypothetical protein	0.0216	0.1168	0.2361
Brugia malayi	EGF-like domain containing protein	0.007	0.0101	0.0147
Brugia malayi	Delta serrate ligand family protein	0.007	0.0101	0.0147
Onchocerca volvulus	Dual oxidase homolog	0.0216	0.1168	0.7663
Brugia malayi	Calcium binding EGF domain containing protein	0.007	0.0101	0.0147
Schistosoma mansoni	hypothetical protein	0.007	0.0101	0.0071
Echinococcus multilocularis	fat cadherin tumor suppressor	0.007	0.0101	0.0071
Loa Loa (eye worm)	animal heme peroxidase	0.0216	0.1168	0.2407
Echinococcus granulosus	peroxidasin	0.0216	0.1168	0.1142
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0072	0.1005

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 20 nM	In vitro binding property against kappa opioid receptor	ChEMBL.	No reference
ED50 (functional)	= 47 mg kg-1	Antagonistic effect on mouse phenylquinone writhing (PQW ) test, subcutaneous administration	ChEMBL.	No reference
ED50 (functional)	= 81 mg kg-1	Antagonistic effect on mouse phenylquinone writhing (PQW ) test, peroral administration	ChEMBL.	No reference

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: 371146

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 280554