TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.329 | Formula: C22H19BrN6O2
H donors: 1 H acceptors: 5 LogP: 1.49 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)Cn1cncc1CNC1CCN(C1=O)C(=O)c1cncc(c1)Br
InChi: 1S/C22H19BrN6O2/c23-18-7-17(9-25-10-18)21(30)29-6-5-20(22(29)31)27-12-19-11-26-14-28(19)13-16-3-1-15(8-24)2-4-16/h1-4,7,9-11,14,20,27H,5-6,12-13H2
InChiKey: UMNUGEIXQBLVCO-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
Trichomonas vaginalis	voltage and ligand gated potassium channel, 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
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 mansoni	voltage-gated potassium channel	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
Echinococcus granulosus	potassium voltage gated channel subfamily H	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
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

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
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.2804	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1201	0.4285
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.2078	0.7412
Echinococcus granulosus	tar DNA binding protein	0.0073	0.2804	0.2804
Schistosoma mansoni	hypothetical protein	0.0013	0.0006	0.0006
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.2078	0.7412
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.2078	0.7412
Brugia malayi	TAR-binding protein	0.0073	0.2804	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.1637	0.5838
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0246	0.0246
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0753	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.123	0.4388
Loa Loa (eye worm)	hypothetical protein	0.0039	0.123	0.4388
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0753	0.5
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0227	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0246	0.0878
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0006	0.0006
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.2804	0.2804
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.1637	0.1637
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0246	0.0246
Entamoeba histolytica	hypothetical protein, conserved	0.0227	1	0.5
Schistosoma mansoni	hypothetical protein	0.0039	0.123	0.123
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.1476	0.5263
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0227	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2078	0.7412
Brugia malayi	hypothetical protein	0.0029	0.0753	0.2687
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0246	0.0246
Loa Loa (eye worm)	RNA binding protein	0.0073	0.2804	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.1637	0.1637
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0227	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0246	0.0878
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0227	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0753	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.2804	0.2804
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.2804	0.2804
Schistosoma mansoni	hypothetical protein	0.0227	1	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0753	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1666	0.1666
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0227	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1666	0.1666
Brugia malayi	hypothetical protein	0.0019	0.0273	0.0974
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0227	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.2804	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0227	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1637	0.1637
Schistosoma mansoni	hypothetical protein	0.0018	0.0246	0.0246
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1637	0.1637
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.2804	0.2804
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1637	0.1637
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.1637	0.1637
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.1476	0.5263
Schistosoma mansoni	hypothetical protein	0.0018	0.0246	0.0246
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.1476	0.1476
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.2804	0.2804
Brugia malayi	RNA binding protein	0.0073	0.2804	1
Giardia lamblia	Rrm3p helicase	0.0227	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0753	0.2687
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0227	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0246	0.0246
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0227	1	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0006	0.0006
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.1637	0.5838
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0246	0.0246
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.1476	0.1476
Trichomonas vaginalis	conserved hypothetical protein	0.0227	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0246	0.0246
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0246	0.0878
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0246	0.0246
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.1637	0.1637
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.2804	0.2804
Echinococcus granulosus	GPCR family 2	0.0018	0.0246	0.0246
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.2804	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0246	0.0878

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.22	Inhibition of human ERG	ChEMBL.	21185626

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: CHEMBL1671889

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 1502116