TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.439 | Formula: C25H21NO3
H donors: 0 H acceptors: 1 LogP: 4.63 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=c1cc(N2CCOCC2)c2c(o1)ccc(c2)c1cccc(c1)c1ccccc1
InChi: 1S/C25H21NO3/c27-25-17-23(26-11-13-28-14-12-26)22-16-21(9-10-24(22)29-25)20-8-4-7-19(15-20)18-5-2-1-3-6-18/h1-10,15-17H,11-14H2
InChiKey: JEVRMZGJKXRAPE-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

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1125	0.1166
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0271	0.2638
Schistosoma mansoni	hypothetical protein	0.0176	0.5405	1
Schistosoma mansoni	hypothetical protein	0.0049	0.1185	0.1781
Brugia malayi	hypothetical protein	0.0241	0.7599	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0313	0.9981	1
Schistosoma mansoni	hypothetical protein	0.0176	0.5405	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0271	0.0356
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1125	0.1664
Mycobacterium tuberculosis	Probable aminotransferase	0.0313	0.9981	1
Echinococcus multilocularis	Aminotransferase class III	0.0044	0.1026	0.0777
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0044	0.1026	0.5
Plasmodium falciparum	ornithine aminotransferase	0.0044	0.1026	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0044	0.1026	0.1031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Echinococcus multilocularis	ornithine aminotransferase	0.0044	0.1026	0.0777
Schistosoma mansoni	survival motor neuron protein	0.0049	0.1185	0.1781
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	1	1
Onchocerca volvulus		0.0049	0.1185	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Entamoeba histolytica	hypothetical protein	0.0037	0.0786	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0241	0.7599	0.7532
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0271	1
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0313	0.9981	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Echinococcus granulosus	Aminotransferase class III	0.0044	0.1026	0.0777
Echinococcus multilocularis	geminin	0.0176	0.5405	0.5278
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0044	0.1026	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0271	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.361	0.475
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1125	0.148
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0271	0.0356
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0044	0.1026	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0271	1
Echinococcus granulosus	ornithine aminotransferase	0.0044	0.1026	0.0777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0313	0.9981	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.1185	0.1248
Giardia lamblia	GTOR	0.0022	0.0271	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1125	0.0878
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1125	0.0878
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Brugia malayi	MH2 domain containing protein	0.0122	0.361	0.4556
Schistosoma mansoni	hypothetical protein	0.0037	0.0786	0.1003
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1125	0.0878
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.361	0.475
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0044	0.1026	0.1471
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0271	1
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0313	0.9981	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0786	0.1003
Plasmodium vivax	ornithine aminotransferase, putative	0.0044	0.1026	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Leishmania major	hypothetical protein, conserved	0.0114	0.334	1
Echinococcus multilocularis	ornithine aminotransferase	0.0044	0.1026	0.0777
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0271	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0786	0.053
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0786	0.053
Brugia malayi	hypothetical protein	0.0037	0.0786	0.0703
Entamoeba histolytica	hypothetical protein	0.0037	0.0786	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Mycobacterium ulcerans	hypothetical protein	0.0313	0.9981	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.32	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1125	0.1664
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1125	0.0878
Loa Loa (eye worm)	hypothetical protein	0.0241	0.7599	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0786	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1125	0.1664
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Echinococcus granulosus	survival motor neuron protein 1	0.0241	0.7599	0.7532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	0.0271
Echinococcus granulosus	geminin	0.0176	0.5405	0.5278
Entamoeba histolytica	hypothetical protein	0.0037	0.0786	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.6 uM	Inhibition of DNA-dependent protein kinase	ChEMBL.	20472428

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: CHEMBL1082366

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 1129542