TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 393.479 | Formula: C23H27N3O3
H donors: 0 H acceptors: 3 LogP: 4.17 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1c(C)noc1c1ccc2c(n1)ccc(c2)CCN1CCC[C@H]1C
InChi: 1S/C23H27N3O3/c1-4-28-23(27)21-16(3)25-29-22(21)20-10-8-18-14-17(7-9-19(18)24-20)11-13-26-12-5-6-15(26)2/h7-10,14-15H,4-6,11-13H2,1-3H3/t15-/m1/s1
InChiKey: STCHMMQIQVRPTC-OAHLLOKOSA-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	histamine receptor H3	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Rattus norvegicus	Histamine H3 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
Loa Loa (eye worm)	voltage and ligand 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
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	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
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, 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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0505	0.0505
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.2257	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0007	0.0196	0.0196
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.1209	0.1209
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.6939	0.6939
Schistosoma mansoni	tar DNA-binding protein	0.0064	1	1
Echinococcus granulosus	tar DNA binding protein	0.0064	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1209	0.1209
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0505	0.0505
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0009	0.0505	0.082
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0505	0.0505
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0009	0.0505	0.0505
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.1209	0.1209
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.2257	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0009	0.0505	0.082
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.7362	0.7362
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0505	0.0505
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0505	0.0505
Schistosoma mansoni	ap endonuclease	0.0019	0.2257	0.2257
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.7362	0.7362
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.6153	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.2257	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.2257	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0505	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1209	0.1209
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0505	0.0505
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.2257	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.6657	0.6657
Brugia malayi	TAR-binding protein	0.0064	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.6939	0.6939
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.6939	0.6939
Echinococcus multilocularis	tar DNA binding protein	0.0064	1	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0505	0.0505
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.2257	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.6939	0.6939
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.2257	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.2257	0.3668
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	1	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.2257	0.2257
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.6939	0.6939
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0505	0.0505
Schistosoma mansoni	60S ribosomal protein L21	0.0007	0.0196	0.0196
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.2257	0.2257
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.1209	0.1209
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.6657	0.6657
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.6939	0.6939
Onchocerca volvulus		0.0006	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.6939	0.6939
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.1209	0.1209
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.2257	1
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0505	0.0505
Schistosoma mansoni	tar DNA-binding protein	0.0064	1	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0505	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0039	0.5644	0.5644
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0505	0.0505
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.2257	0.3668
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.1209	0.1209
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0006	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0064	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0505	0.0505
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.6939	0.6939
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.6657	0.6657
Brugia malayi	RNA recognition motif domain containing protein	0.0064	1	1
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0505	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0505	0.0505
Toxoplasma gondii	exonuclease III APE	0.0019	0.2257	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0009	0.0505	0.0505
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0009	0.0505	0.0505
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.2257	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0505	0.0505
Schistosoma mansoni	tar DNA-binding protein	0.0064	1	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.2257	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.6153	1
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0505	0.0505
Loa Loa (eye worm)	RNA binding protein	0.0064	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	1	1
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0006	0	0.5
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.2257	0.5
Schistosoma mansoni	ap endonuclease	0.0019	0.2257	0.2257
Onchocerca volvulus		0.0006	0	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0006	0	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.2257	0.2257
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1209	0.1209
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.6939	0.6939
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.2257	0.2257
Schistosoma mansoni	tar DNA-binding protein	0.0064	1	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.2257	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.6657	0.6657
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0009	0.0505	0.0505

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.71 nM	Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor	ChEMBL.	20457525
Ki (binding)	= 5.4 nM	Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor	ChEMBL.	20457525
Ki (binding)	= 1.5 uM	Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells	ChEMBL.	20457525

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: CHEMBL1084584

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 1109354