TDR Targets

Basic information

Technical information

TDR Targets ID: 23229
Name: 4-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]m ethyl]benzonitrile
MW: 227.219 | Formula: C12H9N3O2
H donors: 2 H acceptors: 3 LogP: 0.51 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)CNC1=C(N)C(=O)C1=O
InChi: 1S/C12H9N3O2/c13-5-7-1-3-8(4-2-7)6-15-10-9(14)11(16)12(10)17/h1-4,15H,6,14H2
InChiKey: DZHHASHJOIBYJZ-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

4-[[(2-amino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzonitrile
4-[[(2-amino-3,4-dioxo-1-cyclobutenyl)amino]methyl]benzonitrile
4-[[(2-azanyl-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzenecarbonitrile
4-[[(2-amino-3,4-diketo-cyclobuten-1-yl)amino]methyl]benzonitrile
4-[[(2-amino-3,4-diketo-1-cyclobutenyl)amino]methyl]benzonitrile

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
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.2512	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1	0.398
Brugia malayi	beta-NAC-like protein	0.007	0.2512	1
Trypanosoma cruzi	transcription factor btf3, putative	0.007	0.2512	1
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0062	0.2172	1
Brugia malayi	beta-lactamase	0.0037	0.1	0.398
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1	0.398
Echinococcus granulosus	transcription factor btf3	0.007	0.2512	1
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.013	0.5252	0.4724
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1	0.217
Brugia malayi	beta-lactamase family protein	0.0037	0.1	0.398
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1	0.398
Entamoeba histolytica	transcription factor BTF3, putative	0.007	0.2512	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.1	0.217
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0581	0.2312
Toxoplasma gondii	NAC domain-containing protein	0.007	0.2512	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1	0.398
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1	0.217
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0581	0.2312
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0558	0.2221
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.2512	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1	0.398
Leishmania major	basic transcription factor 3a, putative	0.007	0.2512	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0581	0.2312
Brugia malayi	beta-lactamase family protein	0.0037	0.1	0.398
Loa Loa (eye worm)	beta-lactamase	0.0037	0.1	0.398
Schistosoma mansoni	transcription factor btf3	0.007	0.2512	1
Echinococcus multilocularis	transcription factor btf3	0.007	0.2512	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.013	0.5252	1
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.2512	1
Loa Loa (eye worm)	ICD-1 protein	0.007	0.2512	1
Onchocerca volvulus		0.0037	0.1	1
Onchocerca volvulus		0.0037	0.1	1
Plasmodium falciparum	basic transcription factor 3b, putative	0.007	0.2512	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0062	0.2172	0.1303
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.1	0.217
Trypanosoma brucei	transcription factor BTF3, putative	0.007	0.2512	1
Plasmodium vivax	basic transcription factor 3b, putative	0.007	0.2512	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.1	0.398
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1	0.398
Entamoeba histolytica	hypothetical protein	0.007	0.2512	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.1	0.398
Mycobacterium ulcerans	lipoprotein LpqF	0.0062	0.2172	0.2758
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0581	0.2312
Trypanosoma brucei	beta lactamase	0.0062	0.2172	0.7752
Onchocerca volvulus		0.0037	0.1	1
Brugia malayi	intermediate filament protein	0.0027	0.0581	0.2312
Trypanosoma cruzi	transcription factor btf3, putative	0.007	0.2512	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 30 uM	In vitro inhibitory concentration that relaxed KCL induced contraction in rat detrusor strip by 50%	ChEMBL.	10737753

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

PubChem: 10775667

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 23229