TDR Targets

Basic information

Technical information

TDR Targets ID: 345871
Name: 4-[(2-morpholin-4-yl-4-oxochromen-6-yl)oxymet hyl]benzonitrile
MW: 362.379 | Formula: C21H18N2O4
H donors: 0 H acceptors: 2 LogP: 2.69 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)COc1ccc2c(c1)c(=O)cc(o2)N1CCOCC1
InChi: 1S/C21H18N2O4/c22-13-15-1-3-16(4-2-15)14-26-17-5-6-20-18(11-17)19(24)12-21(27-20)23-7-9-25-10-8-23/h1-6,11-12H,7-10,14H2
InChiKey: ZOTDNTKNOPDNPO-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-morpholino-4-oxo-chromen-6-yl)oxymethyl]benzonitrile
4-[(2-morpholino-4-oxo-1-benzopyran-6-yl)oxymethyl]benzonitrile
4-[(2-morpholin-4-yl-4-oxo-chromen-6-yl)oxymethyl]benzenecarbonitrile
4-[(4-keto-2-morpholino-chromen-6-yl)oxymethyl]benzonitrile
4-[(2-morpholino-4-oxo-6-chromenyl)oxymethyl]benzonitrile
4-[(2-morpholin-4-yl-4-oxo-chromen-6-yl)oxymethyl]benzonitrile

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein kinase, DNA-activated, catalytic polypeptide	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688

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
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.0039	0.0356
Onchocerca volvulus	Peroxidase homolog	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.0039	0.0186
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0039	0.0039
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Schistosoma mansoni	tyrosine kinase	0.046	0.2108	1
Brugia malayi	Peroxidasin	0.0026	0.0057	0.0057
Onchocerca volvulus	Dual oxidase homolog	0.0026	0.0057	0.0057
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0022	0.0039	0.0341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Brugia malayi	Blistered cuticle protein 3	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0039	1
Brugia malayi	hypothetical protein	0.0026	0.0057	0.0057
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0024	0.6003
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0057	0.0057
Giardia lamblia	GTOR	0.0022	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0022	0.0039	0.0341
Onchocerca volvulus	Peroxidasin homolog	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0039	0.0039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0039	0.0356
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0024	0.6101
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Schistosoma mansoni	peroxidasin	0.0026	0.0057	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0024	0.6003
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.0039	0.0356
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0039	1
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.0454	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0024	0.5
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Onchocerca volvulus	Peroxidasin homolog	0.0026	0.0057	0.0057
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0024	0.6003
Leishmania major	hypothetical protein, conserved	0.0114	0.0474	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0024	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0024	0.5
Onchocerca volvulus		0.0026	0.0057	0.0057
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.0039	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Echinococcus granulosus	peroxidasin	0.0026	0.0057	0.0272
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.0039	0.0186
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0022	0.0039	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0057	0.0057
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.0039	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	0.1416	0.6716
Schistosoma mansoni	peroxidasin	0.0026	0.0057	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0024	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0024	0.0114
Schistosoma mansoni	tyrosine kinase	0.045	0.2059	0.9764
Loa Loa (eye worm)	hypothetical protein	0.2132	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Onchocerca volvulus	Phospholipase A2 homolog	0.2132	1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0024	0.0114
Schistosoma mansoni	ap endonuclease	0.0019	0.0024	0.0114
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0313	0.1416	0.6716
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0057	0.0057
Echinococcus granulosus	tyrosine protein kinase shark	0.046	0.2108	1
Onchocerca volvulus	Peroxidase homolog	0.0026	0.0057	0.0057
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0039	1
Onchocerca volvulus	Phospholipase A2 homolog	0.2132	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0022	0.0039	0.0341
Onchocerca volvulus	Chorion peroxidase homolog	0.0026	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0057	0.0057
Schistosoma mansoni	ap endonuclease	0.0019	0.0024	0.0114
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0024	0.0024
Loa Loa (eye worm)	blistered cuticle protein 3	0.0026	0.0057	0.0057
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0022	0.0039	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.0039	0.0356
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.0039	0.0186
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.0039	0.0186
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0024	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0024	0.0024
Onchocerca volvulus		0.0026	0.0057	0.0057
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0024	0.5
Echinococcus multilocularis	tyrosine protein kinase shark	0.046	0.2108	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0024	0.6003
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0039	0.0039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0039	0.0356
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.0039	0.0186
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0057	0.0057
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0057	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.2132	1	1
Onchocerca volvulus		0.0026	0.0057	0.0057
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0039	0.0039
Echinococcus multilocularis	peroxidasin	0.0026	0.0057	0.0272
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0057	0.0057
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0057	0.0057

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 uM	Inhibitory activity against DNA-dependent protein kinase receptor	ChEMBL.	16302822
IC50 (binding)	= 4 uM	Inhibitory activity against DNA-dependent protein kinase receptor	ChEMBL.	16302822

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: 11516053

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 345871