TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.388 | Formula: C16H26N2O5
H donors: 3 H acceptors: 5 LogP: 2.17 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)/C=C\C(=O)O.CC(CCCOCCCc1c[nH]cn1)C
InChi: 1S/C12H22N2O.C4H4O4/c1-11(2)5-3-7-15-8-4-6-12-9-13-10-14-12;5-3(6)1-2-4(7)8/h9-11H,3-8H2,1-2H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChiKey: WSQFSVAUHCBMIN-BTJKTKAUSA-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
Rattus norvegicus	Histamine H3 receptor	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
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0984	0.5855	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0239	0.1125	0.5854
Echinococcus granulosus	peptidase Clp S14 family	0.0106	0.0282	0.1537
Plasmodium vivax	ataxin-2 like protein, putative	0.0239	0.1125	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0984	0.5855	0.5855
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0681	0.393	1
Brugia malayi	hypothetical protein	0.0154	0.0588	0.0588
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0162	0.0635	1
Leishmania major	hypothetical protein, conserved	0.0303	0.1536	1
Schistosoma mansoni	hypothetical protein	0.0757	0.4416	1
Schistosoma mansoni	hypothetical protein	0.0351	0.1835	0.4155
Loa Loa (eye worm)	hypothetical protein	0.0757	0.4416	0.4416
Brugia malayi	Isocitrate dehydrogenase	0.0147	0.0545	0.0545
Brugia malayi	hypothetical protein	0.0239	0.1125	0.1125
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0162	0.0635	0.3462
Echinococcus granulosus	Smad4	0.0112	0.0318	0.1735
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0351	0.1835	0.1835
Loa Loa (eye worm)	transcription factor SMAD2	0.1638	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0351	0.1835	0.1835
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0002	0.0002
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0162	0.0635	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1108	0.664	0.664
Echinococcus multilocularis	Smad4	0.0112	0.0318	0.1735
Trypanosoma cruzi	hypothetical protein, conserved	0.0303	0.1536	1
Brugia malayi	MH1 domain containing protein	0.0112	0.0318	0.0318
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0162	0.0635	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0162	0.0635	0.156
Schistosoma mansoni	peptidase Clp (S14 family)	0.0162	0.0635	0.1438
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0162	0.0635	0.3462
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0984	0.5855	0.5
Schistosoma mansoni	Smad4	0.0112	0.0318	0.0721
Schistosoma mansoni	hypothetical protein	0.0351	0.1835	0.4155
Brugia malayi	MH2 domain containing protein	0.0112	0.0318	0.0318
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0984	0.5855	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0147	0.0545	0.1233
Echinococcus granulosus	GPCR family 2	0.0351	0.1835	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0147	0.0545	0.0545
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0351	0.1835	1
Brugia malayi	Probable ClpP-like protease	0.0162	0.0635	0.0635
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0984	0.5855	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0112	0.0318	0.1735
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0112	0.0318	0.1735
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0112	0.0318	0.1735
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0107	0.029	0.1579
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0112	0.0318	0.1735
Schistosoma mansoni	hypothetical protein	0.0351	0.1835	0.4155
Loa Loa (eye worm)	nuclear factor I	0.0062	0.0002	0.0002
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0162	0.0635	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0147	0.0545	0.2968
Brugia malayi	Smad1	0.0112	0.0318	0.0318
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0147	0.0545	0.2968
Trypanosoma cruzi	hypothetical protein, conserved	0.0303	0.1536	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0162	0.0635	0.156
Brugia malayi	Latrophilin receptor protein 2	0.0351	0.1835	0.1835
Loa Loa (eye worm)	MH2 domain-containing protein	0.0112	0.0318	0.0318
Echinococcus granulosus	smad	0.0112	0.0318	0.1735
Brugia malayi	MH1 domain containing protein	0.0112	0.0318	0.0318
Schistosoma mansoni	hypothetical protein	0.0351	0.1835	0.4155
Plasmodium falciparum	ataxin-2 like protein, putative	0.0239	0.1125	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.1108	0.664	0.664
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0106	0.0282	0.1537
Brugia malayi	isocitrate dehydrogenase	0.0147	0.0545	0.0545
Plasmodium falciparum	ataxin-2 like protein, putative	0.0239	0.1125	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0112	0.0318	0.0721
Loa Loa (eye worm)	hypothetical protein	0.0351	0.1835	0.1835
Brugia malayi	N-terminal motif family protein	0.0557	0.3144	0.3144
Loa Loa (eye worm)	hypothetical protein	0.1108	0.664	0.664
Brugia malayi	MH2 domain containing protein	0.0112	0.0318	0.0318
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0351	0.1835	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0147	0.0545	0.2968
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0162	0.0635	0.156
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0147	0.0545	0.0719
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1108	0.664	0.664
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0162	0.0635	0.156
Loa Loa (eye worm)	MH2 domain-containing protein	0.1638	1	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0162	0.0635	0.5
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0984	0.5855	1
Echinococcus multilocularis	GPCR, family 2	0.0351	0.1835	1
Brugia malayi	MH1 domain containing protein	0.0062	0.0002	0.0002
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0984	0.5855	0.5
Schistosoma mansoni	hypothetical protein	0.0107	0.029	0.0656
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0984	0.5855	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0984	0.5855	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0239	0.1125	0.5854
Trypanosoma cruzi	PAB1-binding protein , putative	0.0239	0.1125	0.5854
Schistosoma mansoni	smad1 5 8 and	0.0112	0.0318	0.0721
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0984	0.5855	1
Loa Loa (eye worm)	hypothetical protein	0.0557	0.3144	0.3144
Loa Loa (eye worm)	Smad1	0.0112	0.0318	0.0318
Loa Loa (eye worm)	MH1 domain-containing protein	0.0112	0.0318	0.0318
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0984	0.5855	0.5855
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1125	0.1125
Leishmania major	hypothetical protein, conserved	0.0239	0.1125	0.5854
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0635	0.0635
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0147	0.0545	0.2968
Brugia malayi	MH1 domain containing protein	0.0062	0.0002	0.0002
Schistosoma mansoni	smad1 5 8 and	0.0112	0.0318	0.0721
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0351	0.1835	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0147	0.0545	0.2968
Toxoplasma gondii	LsmAD domain-containing protein	0.0239	0.1125	1
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0303	0.1536	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0757	0.4416	0.4416
Schistosoma mansoni	smad	0.0112	0.0318	0.0721
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0147	0.0545	0.2968
Schistosoma mansoni	smad1 5 8 and	0.0112	0.0318	0.0721
Echinococcus multilocularis	smad	0.0112	0.0318	0.1735
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0107	0.029	0.1579
Onchocerca volvulus		0.0984	0.5855	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0351	0.1835	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0984	0.5855	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.25 nM	In vitro intrinsic activity against histamine H3 receptor from synaptosomes of rat cerebral cortex	ChEMBL.	10514298
ED50 (functional)	= 0.15 mg kg-1	In vivo agonistic activity against histamine H3 receptor in mice after peroral administration	ChEMBL.	10514298
ED50 (binding)	= 0.6 mg kg-1	In vivo intrinsic activity against histamine H3 receptor in mice after peroral administration	ChEMBL.	10514298
Kb (binding)	= 13 nM	Binding affinity for guinea pig ileum histamine H3 receptor	ChEMBL.	10514298
Ki (functional)	= -8.03	Antagonist activity against hisatmine H3 receptor on synaptosomes of rat cerebral cortex	ChEMBL.	10514298
Ki (binding)	= 9.4 nM	In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex	ChEMBL.	10514298
pkB (functional)	= 4.6	Antagonist activity against histamine H2 receptor in guinea pig atrium	ChEMBL.	10514298
pkB (functional)	= 5	Antagonist activity against histamine H1 receptor in guinea pig ileum	ChEMBL.	10514298

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: CHEMBL2145442

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 1678287