TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 231.251 | Formula: C12H13N3O2
H donors: 1 H acceptors: 2 LogP: 0.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)c1ccccc1OCCn1cncc1
InChi: 1S/C12H13N3O2/c13-12(16)10-3-1-2-4-11(10)17-8-7-15-6-5-14-9-15/h1-6,9H,7-8H2,(H2,13,16)
InChiKey: MXYYVVKITIOHFO-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

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
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1317	0.1317
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0028	0.091	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0035	0.1348	1
Giardia lamblia	ABC transporter, putative	0.0035	0.1348	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0035	0.1348	0.4259
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0028	0.091	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0028	0.091	1
Brugia malayi	multidrug resistance related protein 1	0.0035	0.1348	0.4259
Giardia lamblia	Multidrug resistance-associated protein 1	0.0035	0.1348	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0035	0.1348	1
Leishmania major	p-glycoprotein e	0.0035	0.1348	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.0987	0.0987
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0168	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.081	0.2561
Echinococcus granulosus	multidrug resistance associated protein 4	0.0022	0.0477	0.1316
Loa Loa (eye worm)	RNA binding protein	0.0063	0.3164	0.3164
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0028	0.091	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0028	0.091	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0035	0.1348	0.0481
Echinococcus multilocularis	lamin dm0	0.0027	0.081	0.2392
Trichomonas vaginalis	ABC transporter, putative	0.0028	0.091	1
Echinococcus granulosus	lamin	0.0027	0.081	0.2392
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0028	0.091	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0028	0.091	0.2715
Echinococcus multilocularis	lamin	0.0027	0.081	0.2392
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0035	0.1348	0.1348
Brugia malayi	ABC transporter family protein	0.0028	0.091	0.2876
Trichomonas vaginalis	ABC transporter, putative	0.0028	0.091	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0035	0.1348	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0028	0.091	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.088	0.088
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0028	0.091	1
Schistosoma mansoni	multidrug resistance protein	0.0028	0.091	0.0425
Echinococcus multilocularis	multidrug resistance protein 1	0.0028	0.091	0.2715
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0035	0.1348	0.413
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0028	0.091	1
Schistosoma mansoni	smdr2	0.0028	0.091	0.0425
Echinococcus granulosus	multidrug resistance associated protein 7	0.0035	0.1348	0.413
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.3164	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0035	0.1348	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0028	0.091	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1348	0.1348
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1348	0.1348
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0028	0.091	0.2715
Toxoplasma gondii	hypothetical protein	0.0168	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0035	0.1348	1
Brugia malayi	Cytochrome P450 family protein	0.003	0.0987	0.3119
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0028	0.091	1
Entamoeba histolytica	multidrug resistance protein, putative	0.0035	0.1348	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0028	0.091	1
Loa Loa (eye worm)	hypothetical protein	0.0168	1	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.3164	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0028	0.091	1
Loa Loa (eye worm)	hypothetical protein	0.0168	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.3164	0.3164
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0778	0.0778
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0028	0.091	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0028	0.091	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3164	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0028	0.091	0.2715
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0035	0.1348	0.5
Schistosoma mansoni	multidrug resistance protein	0.0035	0.1348	0.2283
Echinococcus multilocularis	musashi	0.0027	0.081	0.2392
Trichomonas vaginalis	abcb9, putative	0.0028	0.091	1
Echinococcus granulosus	intermediate filament protein	0.0027	0.081	0.2392
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0028	0.091	0.2715
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0035	0.1348	1
Giardia lamblia	MRP-like ABC transporter	0.0035	0.1348	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0028	0.091	0.2715
Entamoeba histolytica	hypothetical protein	0.0035	0.1348	1
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0022	0.0477	0.1316
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3164	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0035	0.1348	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0028	0.091	1
Echinococcus granulosus	lamin dm0	0.0027	0.081	0.2392
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3164	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0028	0.091	1
Trichomonas vaginalis	abcb9, putative	0.0028	0.091	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0028	0.091	0.2715
Trypanosoma brucei	p-glycoprotein	0.0035	0.1348	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0028	0.091	0.2715
Echinococcus granulosus	multidrug resistance associated protein 1	0.0035	0.1348	0.413
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0028	0.091	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0035	0.1348	1
Brugia malayi	intermediate filament protein	0.0027	0.081	0.2561
Trichomonas vaginalis	ABC transporter, putative	0.0028	0.091	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.091	0.091
Leishmania major	pentamidine resistance protein 1	0.0035	0.1348	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0028	0.091	0.2715
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3164	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.081	0.081
Entamoeba histolytica	ABC transporter, putative	0.0035	0.1348	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0028	0.088	0.2617
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.3164	0.3164
Schistosoma mansoni	multidrug resistance protein	0.0028	0.091	0.0425
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.081	0.081
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0028	0.091	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0035	0.1348	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0028	0.091	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.091	0.091
Echinococcus granulosus	multidrug resistance protein 1	0.0028	0.091	0.2715
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3164	1
Trichomonas vaginalis	taga, putative	0.0028	0.091	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0028	0.091	1
Leishmania major	ABC-thiol transporter	0.0035	0.1348	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0028	0.091	0.2715
Schistosoma mansoni	multidrug resistance protein	0.0035	0.1348	0.2283
Brugia malayi	multidrug resistance protein 3	0.0028	0.091	0.2876
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0028	0.091	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0028	0.091	0.2715
Trichomonas vaginalis	abcb9, putative	0.0028	0.091	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.081	0.081
Loa Loa (eye worm)	multidrug resistance protein 3	0.0028	0.091	0.091
Schistosoma mansoni	multidrug resistance protein	0.0035	0.1348	0.2283
Trichomonas vaginalis	ABC transporter, putative	0.0028	0.091	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0035	0.1348	1
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0022	0.0507	0.0507
Brugia malayi	RNA binding protein	0.0063	0.3164	1
Schistosoma mansoni	multidrug resistance protein	0.0035	0.1348	0.2283
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0028	0.091	1
Trypanosoma brucei	multidrug resistance protein E	0.0035	0.1348	0.5
Plasmodium falciparum	multidrug resistance protein 1	0.0028	0.091	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.3164	1
Brugia malayi	TAR-binding protein	0.0063	0.3164	1
Schistosoma mansoni	multidrug resistance protein	0.0028	0.091	0.0425
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0035	0.1348	0.413
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0035	0.1348	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0028	0.091	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0028	0.091	0.091
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0035	0.1348	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0028	0.091	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0028	0.088	0.2617
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0035	0.1348	1
Echinococcus granulosus	multidrug resistance protein 1	0.0028	0.091	0.2715
Onchocerca volvulus		0.0028	0.091	1
Echinococcus granulosus	multidrug resistance protein 1	0.0028	0.091	0.2715

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.000022 M	Inhibitory activity against thromboxane A2 synthetase	ChEMBL.	3930740
IC50 (binding)	= 0.000022 M	Inhibitory activity against thromboxane A2 synthetase	ChEMBL.	3930740

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

No external resources registered for this compound

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 43726