TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 589.745 | Formula: C33H39N3O5S
H donors: 1 H acceptors: 4 LogP: 3.55 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CCNC(=O)Cc1ccc2c(c1)C(C)(C)C1N2CCC2C1C=C1C(O2)CC[N+]2=C1C(C)(C)c1c2ccc(c1)S(=O)(=O)[O-]
InChi: 1S/C33H39N3O5S/c1-6-34-29(37)16-19-7-9-25-23(15-19)32(2,3)30-21-18-22-28(41-27(21)11-13-35(25)30)12-14-36-26-10-8-20(42(38,39)40)17-24(26)33(4,5)31(22)36/h7-10,15,17-18,21,27-28,30H,6,11-14,16H2,1-5H3,(H-,34,37,38,39,40)
InChiKey: ZOWXQHQDZJMPQG-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	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
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, 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 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
Trichomonas vaginalis	voltage and ligand gated potassium channel, 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
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
Echinococcus multilocularis	potassium voltage gated channel subfamily H	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

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
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.8236	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.8985	1
Giardia lamblia	Sgs1 DNA helicase, putative	0.002	0.2749	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.8985	0.8985
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.1028	0.1144
Treponema pallidum	ATP-dependent DNA helicase	0.001	0.0316	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.3929	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.3929	1
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0316	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0039	0.7495	0.8342
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.3929	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.2749	0.306
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.002	0.2749	0.306
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.8985	0.8985
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.2749	0.3338
Entamoeba histolytica	recQ family helicase, putative	0.002	0.2749	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.8985	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.8985	0.8985
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1028	0.1028
Brugia malayi	Bloom's syndrome protein homolog	0.002	0.2749	0.306
Loa Loa (eye worm)	RecQ helicase	0.002	0.2749	0.306
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0542	0.0603
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.2749	0.6819
Loa Loa (eye worm)	hypothetical protein	0.001	0.0316	0.0352
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.002	0.2749	0.306
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.8972	0.9986
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.1028	0.1144
Echinococcus multilocularis	bloom syndrome protein	0.002	0.2749	0.306
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1028	0.1028
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.002	0.2749	0.306
Loa Loa (eye worm)	hypothetical protein	0.0024	0.3929	0.4373
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.1028	0.1144
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.8985	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.002	0.2749	0.306
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.3929	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.2749	0.306
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.1028	0.1144
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0316	0.026
Schistosoma mansoni	DNA helicase recq1	0.002	0.2749	0.2749
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.8972	0.9986
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.8972	0.9986
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.3929	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.2749	0.6819
Brugia malayi	hypothetical protein	0.0016	0.1752	0.195
Schistosoma mansoni	hypothetical protein	0.0011	0.0542	0.0542
Schistosoma mansoni	DNA helicase recq5	0.002	0.2749	0.2749
Loa Loa (eye worm)	hypothetical protein	0.001	0.0316	0.0352
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.022	0.022
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.2749	0.3338
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.8985	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.8985	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.8236	1
Echinococcus granulosus	bloom syndrome protein	0.002	0.2749	0.306
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1028	0.1144
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0316	0.0316
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.2749	0.6734
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.3929	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.2749	0.306
Brugia malayi	hypothetical protein	0.0024	0.3929	0.4373
Trichomonas vaginalis	DNA helicase recq1, putative	0.002	0.2749	0.3338
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0316	0.026
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.1028	0.1144
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.8985	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.8972	0.9986
Leishmania major	hypothetical protein, conserved	0.0024	0.3929	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0542	0.0603
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.002	0.2749	0.306
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.3929	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 1000 nM	Displacement of [3H]dofetilide from hERG expresed in HEK293 cells by SPA	ChEMBL.	17536794
Ki (binding)	> 1000 nM	Displacement of [3H]dofetilide from hERG expresed in HEK293 cells by SPA	ChEMBL.	17536794

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 427024