TDR Targets

Basic information

Technical information

TDR Targets ID: 1768222
Name: 2-[(4-methoxyphenyl)methylamino]-N-[4-(2-morp holin-4-yl-4-oxochromen-8-yl)dibenzothiophen- 1-yl]acetamide
MW: 605.703 | Formula: C35H31N3O5S
H donors: 2 H acceptors: 2 LogP: 5.73 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)CNCC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1
InChi: 1S/C35H31N3O5S/c1-41-23-11-9-22(10-12-23)20-36-21-31(40)37-28-14-13-25(35-33(28)27-5-2-3-8-30(27)44-35)24-6-4-7-26-29(39)19-32(43-34(24)26)38-15-17-42-18-16-38/h2-14,19,36H,15-18,20-21H2,1H3,(H,37,40)
InChiKey: ACIIWMUDQXWBMW-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

2-[(4-methoxyphenyl)methylamino]-N-[4-(2-morpholino-4-oxo-chromen-8-yl)dibenzothiophen-1-yl]acetamide
2-[(4-methoxyphenyl)methylamino]-N-[4-(2-morpholino-4-oxo-8-chromenyl)-1-dibenzothiophenyl]acetamide
N-[4-(4-keto-2-morpholino-chromen-8-yl)dibenzothiophen-1-yl]-2-[(4-methoxybenzyl)amino]acetamide
2-[(4-methoxyphenyl)methylamino]-N-[4-(2-morpholin-4-yl-4-oxo-chromen-8-yl)dibenzothiophen-1-yl]ethanamide

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
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0025	0.0379	0.0346
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0271	0.7148
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0025	0.0379	0.0346
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0015	0.0034	0.089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0025	0.0379	0.0346
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0379	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0025	0.0379	0.0346
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0025	0.0379	0.0346
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	SRC-1	0.0025	0.0379	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0025	0.0379	0.0346
Loa Loa (eye worm)	SH2 domain-containing protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	TK protein kinase	0.0025	0.0379	1
Giardia lamblia	GTOR	0.0022	0.0271	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	TK/ABL protein kinase	0.0025	0.0379	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0025	0.0379	0.0346
Loa Loa (eye worm)	cytokine inducible SH2-containing protein 5	0.0015	0.0034	0.089
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0025	0.0379	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.32	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Schistosoma mansoni	tyrosine kinase	0.0025	0.0379	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0025	0.0379	0.0346
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0379	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0025	0.0379	0.0346
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Schistosoma mansoni	tyrosine kinase	0.0025	0.0379	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus granulosus	tyrosine kinase	0.0025	0.0379	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0025	0.0379	0.0346
Loa Loa (eye worm)	SH2 domain-containing protein	0.0015	0.0034	0.089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0379	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0271	0.7148
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0379	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0025	0.0379	0.0346
Brugia malayi	SH2 domain containing protein	0.0025	0.0379	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0025	0.0379	0.0346
Echinococcus multilocularis	c src tyrosine kinase	0.0025	0.0379	0.0346
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0025	0.0379	0.0346
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.0271	0.6869
Brugia malayi	SH2 domain containing protein	0.0025	0.0379	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0025	0.0379	0.0346
Schistosoma mansoni	tyrosine kinase	0.0025	0.0379	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0025	0.0379	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0025	0.0379	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0025	0.0379	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0271	1
Echinococcus granulosus	tyrosine kinase	0.0025	0.0379	0.0346
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0025	0.0379	0.0346
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0271	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.0271	0.6869
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Loa Loa (eye worm)	STAT protein	0.0015	0.0034	0.089
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0025	0.0379	0.0346
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0025	0.0379	0.0346
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus multilocularis	tyrosine kinase	0.0025	0.0379	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0025	0.0379	0.0346
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0025	0.0379	0.0346
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.0271	0.0238
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0025	0.0379	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.0271	0.0238
Onchocerca volvulus		0.0025	0.0379	1
Onchocerca volvulus		0.0025	0.0379	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0271	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0025	0.0379	0.0346
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.0271	0.0238
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0379	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0025	0.0379	0.0346
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.0271	0.0238
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0025	0.0379	0.0346
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Onchocerca volvulus		0.0025	0.0379	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0025	0.0379	0.0346
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Brugia malayi	hypothetical protein	0.0025	0.0379	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.0271	0.6869
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0271	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0025	0.0379	0.0346
Brugia malayi	SRC-1	0.0025	0.0379	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0015	0.0034	0.089
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0025	0.0379	0.0346
Onchocerca volvulus		0.0025	0.0379	1
Echinococcus granulosus	c src tyrosine kinase	0.0025	0.0379	0.0346
Onchocerca volvulus		0.0025	0.0379	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Schistosoma mansoni	tyrosine kinase	0.0025	0.0379	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	SH2 domain-containing protein	0.0015	0.0034	0.089
Leishmania major	hypothetical protein, conserved	0.0114	0.334	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Schistosoma mansoni	tyrosine kinase	0.0025	0.0379	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0025	0.0379	0.0346
Schistosoma mansoni	tyrosine kinase	0.0025	0.0379	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.0271	0.6869
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0034	0.089
Loa Loa (eye worm)	TK/FER protein kinase	0.0025	0.0379	1
Onchocerca volvulus		0.0025	0.0379	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0025	0.0379	0.0346
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0025	0.0379	0.0346
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0379	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0271	0.6869
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0025	0.0379	0.0346
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0015	0.0034	0.089
Echinococcus multilocularis	tyrosine protein kinase shark	0.0025	0.0379	0.0346
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0271	0.6869
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0015	0.0034	0.089
Brugia malayi	protein-tyrosine kinase	0.0025	0.0379	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0271	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 38 nM	Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay	ChEMBL.	23855836

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: CHEMBL2420432

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 1768222