TDR Targets

Basic information

Technical information

TDR Targets ID: 1771970
Name: N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibe nzothiophen-1-yl]-2-(4-pyridin-2-ylpiperazin- 1-yl)acetamide
MW: 631.743 | Formula: C36H33N5O4S
H donors: 1 H acceptors: 3 LogP: 5.59 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1)CN1CCN(CC1)c1ccccn1
InChi: 1S/C36H33N5O4S/c42-29-22-33(41-18-20-44-21-19-41)45-35-24(7-5-8-26(29)35)25-11-12-28(34-27-6-1-2-9-30(27)46-36(25)34)38-32(43)23-39-14-16-40(17-15-39)31-10-3-4-13-37-31/h1-13,22H,14-21,23H2,(H,38,43)
InChiKey: LROPXDYNQWNIPW-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

N-[4-(2-morpholino-4-oxo-chromen-8-yl)dibenzothiophen-1-yl]-2-[4-(2-pyridyl)piperazin-1-yl]acetamide
N-[4-(2-morpholino-4-oxo-8-chromenyl)-1-dibenzothiophenyl]-2-[4-(2-pyridyl)-1-piperazinyl]acetamide
N-[4-(4-keto-2-morpholino-chromen-8-yl)dibenzothiophen-1-yl]-2-[4-(2-pyridyl)piperazin-1-yl]acetamide
N-[4-(2-morpholin-4-yl-4-oxo-chromen-8-yl)dibenzothiophen-1-yl]-2-(4-pyridin-2-ylpiperazin-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 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
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0031	0.005	0.0085
Trypanosoma brucei	Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative	0.0031	0.005	0.005
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0031	0.005	1
Leishmania major	fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein	0.0031	0.005	0.005
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0031	0.005	0.005
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0031	0.005	0.005
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0031	0.005	0.005
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0031	0.005	1
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0031	0.005	0.005
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0031	0.005	0.005
Leishmania major	phosphoglycerate mutase, putative	0.0031	0.005	0.005
Mycobacterium tuberculosis	Conserved protein	0.0031	0.005	0.5
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0031	0.005	0.005
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0031	0.005	0.005
Plasmodium vivax	phosphoglucomutase-2, putative	0.0031	0.005	0.5
Leishmania major	hypothetical protein, unknown function	0.0031	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.1798	0.9829	0.9829
Loa Loa (eye worm)	hypothetical protein	0.1829	1	1
Schistosoma mansoni	hypothetical protein	0.0031	0.005	0.005
Plasmodium falciparum	phosphoglucomutase-2	0.0031	0.005	0.5
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0031	0.005	0.5
Schistosoma mansoni	hypothetical protein	0.0031	0.005	0.005
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0031	0.005	1
Trypanosoma brucei	phosphoglycerate mutase protein, putative	0.0031	0.005	0.005
Trypanosoma brucei	phosphoglycerate mutase, putative	0.0031	0.005	0.005
Leishmania major	hypothetical protein, conserved	0.0031	0.005	0.005
Schistosoma mansoni	hypothetical protein	0.0031	0.005	0.005
Echinococcus multilocularis	phosphoglycerate mutase	0.0031	0.005	0.005
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0031	0.005	0.005
Mycobacterium tuberculosis	Conserved protein	0.0031	0.005	0.5
Schistosoma mansoni	6-phosphofructokinase	0.1829	1	1
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0031	0.005	0.005
Echinococcus granulosus	phosphoglycerate mutase	0.0031	0.005	0.005
Brugia malayi	UBASH3A protein homolog	0.0031	0.005	1
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0031	0.005	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0031	0.005	1
Leishmania major	hypothetical protein, conserved	0.0114	0.0509	0.0509
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	0.1614	0.1614
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0031	0.005	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.1798	0.9829	0.9829
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0031	0.005	0.005
Echinococcus multilocularis	phosphoglycerate mutase	0.0031	0.005	0.005
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.005	1
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.1798	0.9829	0.9829
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.078	0.4198	0.4198
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0031	0.005	0.005
Leishmania major	hypothetical protein, conserved	0.0031	0.005	0.005
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0031	0.005	0.5
Treponema pallidum	phosphoglyceromutase	0.0031	0.005	0.5
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0031	0.005	0.5
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.1829	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.005	0.005
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.078	0.4198	0.4198
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1829	1	1
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0031	0.005	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0031	0.005	0.5
Leishmania major	glycerolphosphate mutase, putative	0.0031	0.005	0.005
Mycobacterium ulcerans	hypothetical protein	0.1079	0.5852	1
Trypanosoma brucei	glycerolphosphate mutase, putative	0.0031	0.005	0.005
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.1079	0.5852	1
Schistosoma mansoni	hypothetical protein	0.0031	0.005	0.005
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.0031	0.005	0.0085
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.078	0.4198	0.4198
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0031	0.005	0.005
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0031	0.005	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0031	0.005	0.005
Schistosoma mansoni	phosphoglycerate mutase	0.0031	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.1049	0.5681	0.5681
Echinococcus granulosus	phosphoglycerate mutase	0.0031	0.005	0.005
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1829	1	1
Brugia malayi	phosphoglycerate mutase family protein	0.0031	0.005	1
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0031	0.005	0.005
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0031	0.005	1
Schistosoma mansoni	phosphoglycerate mutase	0.0031	0.005	0.005
Mycobacterium leprae	probable isochorismate synthase EntC	0.0031	0.005	0.5
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0031	0.005	0.005
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0031	0.005	0.005
Toxoplasma gondii	phosphoglycerate mutase	0.0031	0.005	1
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0031	0.005	0.005
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.0486	0.0486
Echinococcus multilocularis	phosphoglycerate mutase	0.0031	0.005	0.005
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0031	0.005	0.005
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0031	0.005	0.0085
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.005	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.005	0.005
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0031	0.005	1
Mycobacterium leprae	conserved hypothetical protein	0.0031	0.005	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0031	0.005	0.005
Brugia malayi	phosphoglycerate mutase family protein	0.0031	0.005	1
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0031	0.005	0.005
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0031	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0031	0.005	0.005
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0031	0.005	0.005
Leishmania major	hypothetical protein, conserved	0.0031	0.005	0.005
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0031	0.005	1
Leishmania major	phosphoglycerate mutase family member 5, putative	0.0031	0.005	0.005
Leishmania major	phosphoglycerate mutase protein, putative	0.0031	0.005	0.005
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.1079	0.5852	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1829	1	1
Echinococcus granulosus	phosphoglycerate mutase	0.0031	0.005	0.005
Schistosoma mansoni	hypothetical protein	0.0031	0.005	0.005
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1798	0.9829	0.9829
Echinococcus multilocularis	phosphoglycerate mutase	0.0031	0.005	0.005
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0031	0.005	0.005
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0031	0.005	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0031	0.005	0.005
Echinococcus multilocularis	phosphoglycerate mutase	0.0031	0.005	0.005
Onchocerca volvulus		0.1829	1	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0031	0.005	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0031	0.005	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0031	0.005	0.5
Loa Loa (eye worm)	phosphoglycerate mutase	0.0031	0.005	0.005
Giardia lamblia	Hypothetical protein	0.1079	0.5852	1
Schistosoma mansoni	hypothetical protein	0.0031	0.005	0.005
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0031	0.005	0.005
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1829	1	1
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0031	0.005	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.005	0.005
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0031	0.005	1
Giardia lamblia	Hypothetical protein	0.1079	0.5852	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0031	0.005	0.5
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0031	0.005	0.005
Plasmodium vivax	phosphoglycerate mutase, putative	0.0031	0.005	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.1798	0.9829	0.9829
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.078	0.4198	0.4198
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0313	0.1614	0.1614
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0031	0.005	0.5
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0031	0.005	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0031	0.005	0.5
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0031	0.005	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 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: CHEMBL2420305

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 1771970