TDR Targets

Basic information

Technical information

TDR Targets ID: 1006455
Name: (E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-2-ylpro p-2-enenitrile
MW: 247.251 | Formula: C15H9N3O
H donors: 0 H acceptors: 3 LogP: 2.54 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#C/C(=C\c1ccccn1)/c1nc2c(o1)cccc2
InChi: 1S/C15H9N3O/c16-10-11(9-12-5-3-4-8-17-12)15-18-13-6-1-2-7-14(13)19-15/h1-9H/b11-9+
InChiKey: SWGJCVDRRFTLLF-PKNBQFBNSA-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

(E)-2-(1,3-benzoxazol-2-yl)-3-(2-pyridyl)prop-2-enenitrile
(E)-2-(1,3-benzoxazol-2-yl)-3-(2-pyridyl)acrylonitrile
(E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-2-yl-prop-2-enenitrile
NSC737749

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
Brugia malayi	intermediate filament protein	0.003	0.0112	0.0646
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0104	0.0638	0.4189
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0375	0.0266
Giardia lamblia	Kinase, PLK	0.0104	0.0638	0.5
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0104	0.0638	1
Echinococcus multilocularis	lamin	0.003	0.0112	0.0109
Brugia malayi	hypothetical protein	0.0119	0.0742	0.4823
Brugia malayi	Pre-SET motif family protein	0.0033	0.0135	0.0795
Echinococcus multilocularis	microtubule associated protein 2	0.1435	1	1
Trypanosoma brucei	polo-like protein kinase	0.0104	0.0638	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0067	0.0375	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0135	0.0886
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.0638	0.0531
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0659	0.4539	0.5
Onchocerca volvulus		0.0033	0.0135	0.0137
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0659	0.4539	1
Echinococcus granulosus	intermediate filament protein	0.003	0.0112	0.0109
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.0638	0.2509
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0375	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0109	0.0713
Schistosoma mansoni	kinase	0.0053	0.0276	0.0166
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0112	0.0646
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0112	0.0739
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0135	0.0023
Brugia malayi	serine/threonine-protein kinase plk-2	0.0104	0.0638	0.4131
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0659	0.4539	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0104	0.0638	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0135	0.0131
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0112	0.0739
Echinococcus granulosus	lamin dm0	0.003	0.0112	0.0109
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0135	0.0023
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.0638	0.2509
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.0638	0.2509
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.0375	0.0371
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0104	0.0638	0.0634
Trichomonas vaginalis	set domain proteins, putative	0.0262	0.1746	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0104	0.0638	0.0634
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0742	0.3854
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0659	0.4539	0.5
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0659	0.4539	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0659	0.4539	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0004	0.0025
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0015	0.0098
Echinococcus granulosus	lamin	0.003	0.0112	0.0109
Echinococcus multilocularis	lamin dm0	0.003	0.0112	0.0109
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0104	0.0638	0.3215
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0742	0.3854
Brugia malayi	Pre-SET motif family protein	0.023	0.1522	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.0375	0.0371
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.0638	0.2509
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0135	0.0131
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0135	0.0023
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0135	0.0023
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0659	0.4539	1
Schistosoma mansoni	microtubule-associated protein tau	0.1435	1	1
Echinococcus multilocularis	musashi	0.003	0.0112	0.0109
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.023	0.1522	1
Onchocerca volvulus		0.0262	0.1746	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0104	0.0638	0.5
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0659	0.4539	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.0638	0.2509
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.0638	0.2509
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0126	0.0123
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.0638	0.2509
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0104	0.0638	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0742	0.4874
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0742	0.4874
Loa Loa (eye worm)	hypothetical protein	0.003	0.0112	0.0739
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0135	0.0131

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 20 uM	Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay	ChEMBL.	18187237
IC50 (functional)	> 20 uM	Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay	ChEMBL.	18187237

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: CHEMBL509840

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1006455