TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.439 | Formula: C25H21NO3
H donors: 0 H acceptors: 1 LogP: 5.12 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=c1oc(cc2c1cccc2c1cccc(c1)c1ccccc1)N1CCOCC1
InChi: 1S/C25H21NO3/c27-25-22-11-5-10-21(23(22)17-24(29-25)26-12-14-28-15-13-26)20-9-4-8-19(16-20)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2
InChiKey: WSLMAVGSGAQANE-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 multilocularis	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Echinococcus granulosus	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
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0025	0.0202
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1216	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0025	0.0202
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0025	0.0202
Echinococcus multilocularis	serine protein kinase ATM	0.0012	0.0092	0.0092
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0012	0.0092	0.0756
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0025	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0025	0.0202
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0025	0.0202
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0405	0.3333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0025	0.0202
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0025	0.0202
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0025	0.0025
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1216	0.1216
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0025	0.0025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0025	0.0025
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0025	0.0025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0025	0.0202
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0092	0.2269
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1216	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.3294	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0025	0.0025
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0014	0.0138	0.3411
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0025	0.0202
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0014	0.0138	0.1478
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0025	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0025	0.0202
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0025	0.0202
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0012	0.0092	0.0756
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1216	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0092	0.2269
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.001	0.0025	0.0202
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0025	0.0202
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0405	0.3333
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0025	0.0202
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0014	0.0138	0.1478
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0025	0.0202
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0092	0.2269
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0025	0.0202
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0405	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0405	0.3333
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.0405	0.0978
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0025	0.0202
Loa Loa (eye worm)	hypothetical protein	0.001	0.0025	0.0202
Schistosoma mansoni	coup transcription factor	0.001	0.0025	0.0202
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0405	0.3333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0025	0.0025
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0025	0.0202
Brugia malayi	nuclear hormone receptor	0.001	0.0025	0.0202
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0025	0.0202
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0025	0.0202
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0012	0.0092	0.0092
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0092	0.2269
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0025	0.0025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0025	0.0025
Echinococcus granulosus	serine protein kinase ATM	0.0012	0.0092	0.0092
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.001	0.0025	0.0202
Giardia lamblia	GTOR	0.0022	0.0405	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0012	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0025	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0025	0.0025
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0012	0.0092	0.0756
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1216	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0138	0.3411
Brugia malayi	nuclear receptor NHR-88	0.001	0.0025	0.0202
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1216	0.1216
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.001	0.0025	0.0202
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0025	0.0202
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0025	0.0202
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0025	0.0025
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0025	0.0025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0092	0.2269
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0025	0.0202
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.0405	0.3333
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1216	0.1216
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0138	0.1137
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.0405	0.0405
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.0405	0.0978
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0025	0.0025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0405	1
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0025	0.0025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0025	0.0202
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0025	0.0202
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0025	0.0202
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1216	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0025	0.0025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0025	0.0202
Loa Loa (eye worm)	hypothetical protein	0.001	0.0025	0.0202
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0012	0.0092	0.0756
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0025	0.0025
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0405	1
Leishmania major	hypothetical protein, conserved	0.0114	0.3432	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0025	0.0202
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0092	0.0756
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0025	0.0202
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.0405	0.3333
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.0405	0.0405
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0405	0.0978
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1216	0.1216
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0025	0.0202
Brugia malayi	ecdysteroid receptor	0.001	0.0025	0.0202
Loa Loa (eye worm)	hypothetical protein	0.001	0.0025	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0092	0.2269
Onchocerca volvulus		0.001	0.0025	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0025	0.0202
Brugia malayi	steroid hormone receptor	0.001	0.0025	0.0202
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0025	0.0025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0405	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.68 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: CHEMBL1084237

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 1112134