TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.531 | Formula: C25H32N2O6
H donors: 1 H acceptors: 2 LogP: 2.81 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)cc(c1)C(=O)NCC1(CCN(CC1)Cc1ccccc1OC)C(=O)OC
InChi: 1S/C25H32N2O6/c1-30-20-13-19(14-21(15-20)31-2)23(28)26-17-25(24(29)33-4)9-11-27(12-10-25)16-18-7-5-6-8-22(18)32-3/h5-8,13-15H,9-12,16-17H2,1-4H3,(H,26,28)
InChiKey: PVMXWBBEWBMXRG-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
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 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
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	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
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
Loa Loa (eye worm)	voltage and ligand 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

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	tar DNA-binding protein	0.0061	0.3743	0.5639
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.233	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0291	0.0438
Loa Loa (eye worm)	RNA binding protein	0.0061	0.3743	0.3743
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.0548	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0047	0.2736	0.7309
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0017	0.0548	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.2829	0.4263
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.2829	0.4263
Schistosoma mansoni	hypothetical protein	0.0047	0.2736	0.4122
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0.0548	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.3743	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0548	0.1463
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3743	0.5639
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.233	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.0548	0.0548
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0047	0.2736	0.2736
Loa Loa (eye worm)	hypothetical protein	0.015	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0047	0.2736	0.7309
Brugia malayi	RNA binding protein	0.0061	0.3743	0.3743
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3743	0.5639
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.0548	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0291	0.0438
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0291	0.0291
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.0548	0.0548
Schistosoma mansoni	hypothetical protein	0.0047	0.2736	0.4122
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.2539	0.2539
Echinococcus multilocularis	GPCR, family 2	0.0047	0.2736	0.7309
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.3743	0.3743
Loa Loa (eye worm)	hypothetical protein	0.0039	0.2121	0.2121
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0548	0.1463
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0291	0.0777
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.3743	0.3743
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0291	0.0777
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.0548	0.1463
Brugia malayi	Calcitonin receptor-like protein seb-1	0.015	1	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.0548	0.0825
Schistosoma mansoni	hypothetical protein	0.0102	0.6638	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0017	0.0548	0.5
Brugia malayi	isocitrate dehydrogenase	0.0017	0.0548	0.0548
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.2539	0.6782
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2736	0.2736
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0291	0.0291
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0047	0.2736	0.7309
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.2539	0.2539
Loa Loa (eye worm)	hypothetical protein	0.0102	0.6638	0.6638
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.3743	0.3743
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0.0548	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0548	0.1463
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.0548	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.0548	0.1463
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0047	0.2736	0.2736
Brugia malayi	Latrophilin receptor protein 2	0.0047	0.2736	0.2736
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.015	1	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.3743	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0102	0.6638	0.6638
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.2539	0.6782
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.0548	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.2736	0.4122
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0291	0.0777
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0291	0.0777
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.0548	0.1463
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.0548	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0047	0.2736	0.7309
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3743	0.5639
Brugia malayi	TAR-binding protein	0.0061	0.3743	0.3743
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0017	0.0548	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.2736	0.4122
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3743	0.5639
Echinococcus granulosus	GPCR family 2	0.0047	0.2736	0.7309

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.9 uM	Inhibition of human ERG by patch clamp assay	ChEMBL.	21843937
Inhibition (binding)	= 46.78 %	Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as KCl-induced depolarization at 10 uM after 60 mins by FDSS6000 assay	ChEMBL.	21843937

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: CHEMBL1836162

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 1138084