TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 565.806 | Formula: C25H18BrClN6O3
H donors: 0 H acceptors: 5 LogP: 4.27 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: N#CC1(C#N)C(c2cccc(c2)Br)N2CCN(C2=C(C1c1ccco1)[N+](=O)[O-])Cc1ccc(nc1)Cl
InChi: 1S/C25H18BrClN6O3/c26-18-4-1-3-17(11-18)23-25(14-28,15-29)21(19-5-2-10-36-19)22(33(34)35)24-31(8-9-32(23)24)13-16-6-7-20(27)30-12-16/h1-7,10-12,21,23H,8-9,13H2
InChiKey: FASCMEHKPGNAID-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus multilocularis	set1:ash2 histone methyltransferase complex	0.0042	0.0628	0.0628
Schistosoma mansoni	trithorax protein ash2	0.0042	0.0628	0.0628
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0628	0.0627
Leishmania major	ubiquitin-protein ligase, putative	0.0003	0	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0087	0.0087
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0401	0.0401
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0011	0.0011
Trichomonas vaginalis	helicase, putative	0.0006	0.0049	0.0048
Entamoeba histolytica	SPRY domain protein	0.0003	0	0.5
Onchocerca volvulus		0.0618	1	1
Onchocerca volvulus		0.0028	0.0401	0.0401
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0059	0.0059
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0808	1
Trichomonas vaginalis	retinoblastoma binding protein, putative	0.0072	0.1124	0.1123
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0059	0.0059
Leishmania major	hypothetical protein, conserved	0.0003	0	0.5
Loa Loa (eye worm)	SPRY domain-containing protein	0.0042	0.0628	0.0628
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0049	0.0048
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0087	0.0087
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0049	0.0048
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0049	0.0048
Schistosoma mansoni	retinoblastoma binding protein	0.0072	0.1124	0.1124
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Echinococcus multilocularis	protein will die slowly	0.0618	1	1
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Schistosoma mansoni	cpg binding protein	0.003	0.0427	0.0427
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0049	0.0048
Trypanosoma cruzi	Concanavalin A-like lectin/glucanases superfamily/SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Trypanosoma cruzi	SPRY domain containing protein, putative	0.0003	0	0.5
Brugia malayi	Hypothetical WD-repeat protein F21H12.1 in chromosome II	0.0072	0.1124	0.1124
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Trypanosoma brucei	SPRY domain containing protein, putative	0.0003	0	0.5
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Entamoeba histolytica	hypothetical protein	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1124	0.1124
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0628	0.0627
Schistosoma mansoni	cpg binding protein	0.003	0.0427	0.0427
Trypanosoma brucei	Concanavalin A-like lectin/glucanases superfamily/SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Trypanosoma brucei	Zn-finger in Ran binding protein and others/SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Trypanosoma brucei	SPRY domain containing protein, putative	0.0003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Trypanosoma cruzi	SPRY domain/Ankyrin repeats (3 copies), putative	0.0003	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0003	0	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0087	0.0087
Leishmania major	hypothetical protein, conserved	0.0003	0	0.5
Loa Loa (eye worm)	SPRY domain-containing protein	0.0039	0.0574	0.0574
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0059	0.0059
Trypanosoma brucei	SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Entamoeba histolytica	hypothetical protein	0.0003	0	0.5
Loa Loa (eye worm)	WD40 repeat protein	0.0618	1	1
Trypanosoma cruzi	SPRY domain containing protein, putative	0.0003	0	0.5
Echinococcus granulosus	set1:ash2 histone methyltransferase complex	0.0042	0.0628	0.0628
Echinococcus multilocularis	cpg binding protein	0.003	0.0427	0.0427
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0574	0.0573
Trypanosoma cruzi	hypothetical protein, conserved	0.0003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Trypanosoma brucei	SPRY domain/Ankyrin repeats (3 copies), putative	0.0003	0	0.5
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Schistosoma mansoni	cpg binding protein	0.0028	0.0401	0.0401
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Trypanosoma cruzi	hypothetical protein, conserved	0.0003	0	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0059	0.0059
Trypanosoma cruzi	ubiquitin-protein ligase, putative	0.0003	0	0.5
Trichomonas vaginalis	WD repeat domain, putative	0.0618	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0401	0.0401
Toxoplasma gondii	SPRY domain-containing protein	0.0039	0.0574	0.7102
Echinococcus granulosus	wd40 repeat	0.0072	0.1124	0.1124
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0049	0.0048
Echinococcus multilocularis	geminin	0.0165	0.2631	0.2631
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.1124	0.1123
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Trypanosoma brucei	Concanavalin A-like lectin/glucanases superfamily/SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Echinococcus granulosus	protein will die slowly	0.0618	1	1
Echinococcus granulosus	geminin	0.0165	0.2631	0.2631
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0049	0.0048
Schistosoma mansoni	hypothetical protein	0.0618	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Trypanosoma brucei	SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0059	0.0059
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Echinococcus granulosus	cpg binding protein	0.003	0.0427	0.0427
Trypanosoma brucei	hypothetical protein, conserved	0.0003	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0049	0.0048
Trypanosoma cruzi	hypothetical protein, conserved	0.0003	0	0.5
Trypanosoma cruzi	SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Brugia malayi	SPRY domain containing protein	0.0042	0.0628	0.0628
Schistosoma mansoni	hypothetical protein	0.0165	0.2631	0.2631
Echinococcus multilocularis	wd40 repeat	0.0072	0.1124	0.1124
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0049	0.0048
Trypanosoma cruzi	hypothetical protein, conserved	0.0003	0	0.5
Trypanosoma cruzi	SPRY domain/HECT-domain (ubiquitin-transferase), putative	0.0003	0	0.5
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0003	0	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0911	0.0911
Leishmania major	hypothetical protein, conserved	0.0003	0	0.5
Schistosoma mansoni	hypothetical protein	0.0165	0.2631	0.2631
Plasmodium falciparum	SPRY domain, putative	0.0042	0.0628	1
Leishmania major	hypothetical protein, conserved	0.0003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0049	0.0048
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0085	0.0085
Trypanosoma cruzi	hypothetical protein, conserved	0.0003	0	0.5
Leishmania major	hypothetical protein, conserved	0.0003	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0628	1

Activities

No activities found for this compound.

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: CHEMBL2229083

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1811608