TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.419 | Formula: C24H30BrN3O
H donors: 1 H acceptors: 1 LogP: 5.16 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(cc1)N(C(=O)NCc1ccccc1)C1CCN(CC1)C1CCCC1
InChi: 1S/C24H30BrN3O/c25-20-10-12-22(13-11-20)28(24(29)26-18-19-6-2-1-3-7-19)23-14-16-27(17-15-23)21-8-4-5-9-21/h1-3,6-7,10-13,21,23H,4-5,8-9,14-18H2,(H,26,29)
InChiKey: DLEHGKOYLBSEGL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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
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
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
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, 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

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
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0108	0.2575	0.2575
Loa Loa (eye worm)	hypothetical protein	0.003	0.038	0.3012
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.08	0.3422
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0967	0.4134
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0001	0.0006
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.1705	0.1705
Schistosoma mansoni	phosphoglucomutase	0.0099	0.2339	0.2339
Trypanosoma brucei	unspecified product	0.0108	0.2575	0.2575
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0554	0.4393
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0915	0.0915
Brugia malayi	PHD-finger family protein	0.003	0.038	0.1623
Brugia malayi	jmjC domain containing protein	0.0036	0.0554	0.2367
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0554	0.2367
Trypanosoma brucei	ribonuclease H1	0.0099	0.2339	0.2338
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.08	0.3422
Trypanosoma brucei	ingi protein (ORF1)	0.0108	0.2575	0.2575
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0001	0.0003
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.2261	0.967
Loa Loa (eye worm)	hypothetical protein	0.0051	0.097	0.7701
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0967	0.7671
Brugia malayi	Bromodomain containing protein	0.003	0.038	0.1623
Onchocerca volvulus	Ribonuclease H1 homolog	0.0099	0.2339	1
Leishmania major	ribonuclease H1, putative	0.0099	0.2339	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.2261	0.967
Brugia malayi	RNase H family protein	0.0099	0.2339	1
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0001	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0635	0.5042
Echinococcus granulosus	peregrin	0.003	0.038	0.1623
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0003
Plasmodium vivax	hypothetical protein, conserved	0.003	0.038	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0554	0.0554
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.003	0.038	0.038
Trypanosoma brucei	hypothetical protein, conserved	0.0108	0.2575	0.2575
Trichomonas vaginalis	ribonuclease H1, putative	0.0099	0.2339	1
Brugia malayi	jmjC domain containing protein	0.0097	0.2261	0.967
Trypanosoma cruzi	ribonuclease H1, putative	0.0099	0.2339	1
Schistosoma mansoni	phosphoglucomutase	0.0099	0.2339	0.2339
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0003
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0554	0.0554
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0554	0.2367
Treponema pallidum	ribonuclease H (rnhA)	0.0099	0.2339	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0519	0.412
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0703	0.3008
Toxoplasma gondii	ribonuclease HI protein	0.0099	0.2339	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0001	0.0001
Echinococcus multilocularis	ribonuclease H1	0.0099	0.2339	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0967	0.4134
Brugia malayi	RNase H family protein	0.0099	0.2339	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.038	0.1621
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0099	0.2339	0.5
Schistosoma mansoni	phosphoglucomutase	0.0099	0.2339	0.2339
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.038	0.1621
Giardia lamblia	Ribonuclease H	0.0099	0.2339	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.08	0.3422
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0003
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0016	0.0001	0.5
Echinococcus multilocularis	peregrin	0.003	0.038	0.1623
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0001	0.0003
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.08	0.6349
Brugia malayi	RNase H family protein	0.0099	0.2339	1
Trypanosoma brucei	RNA helicase, putative	0.0373	1	1
Schistosoma mansoni	hypothetical protein	0.003	0.038	0.038
Trypanosoma brucei	ingi protein (ORF1)	0.0108	0.2575	0.2575
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.038	0.1623
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.038	0.3012
Echinococcus multilocularis	PHD finger protein rhinoceros	0.003	0.038	0.1623
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0519	0.2221
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0001	0.0003
Echinococcus granulosus	ribonuclease H1	0.0099	0.2339	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0003
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0703	0.3008
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.126	1
Trypanosoma cruzi	ribonuclease H1, putative	0.0099	0.2339	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0967	0.7671
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0915	0.0915
Plasmodium falciparum	phd finger protein, putative	0.003	0.038	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0519	0.0519

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 178 nM	Inhibition of human ERG by ion works assay	ChEMBL.	20188550
IC50 (binding)	= 178 nM	Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay	ChEMBL.	21802950
Inhibition (binding)	= 67 %	Inhibition of human ERG at 5 ug/mL by rubidium efflux assay	ChEMBL.	20188550
Ki (functional)	= 10 nM	Antagonist activity at human recombinant histamine 3 receptor	ChEMBL.	20188550
Ki (binding)	= 10 nM	Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay	ChEMBL.	21802950

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: CHEMBL1094028

Bibliographic References

2 literature references were 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 1115061