TDR Targets

Basic information

Technical information

TDR Targets ID: 174319
Name: 2-[4-(4-methylnaphthalen-1-yl)phenyl]-6-morph olin-4-ylthiopyran-4-one
MW: 413.531 | Formula: C26H23NO2S
H donors: 0 H acceptors: 1 LogP: 5.5 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=c1cc(sc(c1)c1ccc(cc1)c1ccc(c2c1cccc2)C)N1CCOCC1
InChi: 1S/C26H23NO2S/c1-18-6-11-23(24-5-3-2-4-22(18)24)19-7-9-20(10-8-19)25-16-21(28)17-26(30-25)27-12-14-29-15-13-27/h2-11,16-17H,12-15H2,1H3
InChiKey: WJKXTEXQFFTJQR-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-(4-methyl-1-naphthyl)phenyl]-6-morpholino-thiopyran-4-one
2-[4-(4-methyl-1-naphthyl)phenyl]-6-morpholino-4-thiopyranone
2-[4-(4-methylnaphthalen-1-yl)phenyl]-6-morpholin-4-yl-thiopyran-4-one

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
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0068	0.183	0.2536
Mycobacterium ulcerans	hydrogenase HycQ	0.0051	0.1278	0.1315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0172	0.5289	1
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.7216	0.7127
Leishmania major	protein kinase, putative	0.0172	0.5289	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1278	0.1771
Entamoeba histolytica	protein kinase , putative	0.0172	0.5289	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0311	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0068	0.183	0.2536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0311	0.0588
Loa Loa (eye worm)	hypothetical protein	0.005	0.1256	0.1741
Loa Loa (eye worm)	hypothetical protein	0.005	0.1256	0.1741
Wolbachia endosymbiont of Brugia malayi	NADH:ubiquinone oxidoreductase chain M	0.0305	0.9712	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0022	0.0311	0.0588
Brugia malayi	hypothetical protein	0.0068	0.183	0.2536
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0311	0.0431
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Loa Loa (eye worm)	AUR protein kinase	0.0172	0.5289	0.7329
Mycobacterium ulcerans	oxidoreductase	0.0051	0.1278	0.1315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Mycobacterium ulcerans	NADH dehydrogenase subunit M	0.0305	0.9712	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.183	0.2536
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.0311	0.0588
Loa Loa (eye worm)	NADH dehydrogenase subunit 5	0.0051	0.1278	0.1771
Brugia malayi	hypothetical protein	0.005	0.1256	0.1741
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Schistosoma mansoni	hypothetical protein	0.0047	0.1142	0.1669
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0172	0.5289	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0068	0.183	0.2536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Loa Loa (eye worm)	AUR protein kinase	0.0172	0.5289	0.7329
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0172	0.5289	0.5
Echinococcus granulosus	aurora kinase A	0.0172	0.5289	0.5138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Onchocerca volvulus		0.0118	0.35	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0068	0.183	0.2536
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0118	0.35	0.4851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Entamoeba histolytica	protein kinase, putative	0.0172	0.5289	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1256	0.1741
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1545	0.1273
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0311	0.0588
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.1545	0.0396
Brugia malayi	serine/threonine-protein kinase 6	0.0172	0.5289	0.7329
Toxoplasma gondii	aurora kinase	0.0172	0.5289	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.183	0.2536
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1545	0.2865
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0172	0.5289	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Loa Loa (eye worm)	NADH dehydrogenase subunit 4	0.0051	0.1278	0.1771
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0311	0.0588
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1545	0.1273
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0311	0.0514
Brugia malayi	serine/threonine kinase 12	0.0172	0.5289	0.7329
Loa Loa (eye worm)	hypothetical protein	0.0068	0.183	0.2536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1545	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0041	0.0057
Onchocerca volvulus		0.005	0.1256	0.0484
Entamoeba histolytica	protein kinase, putative	0.0172	0.5289	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0311	0.0588
Mycobacterium tuberculosis	Probable NADH dehydrogenase I (chain M) NUOK (NADH-ubiquinone oxidoreductase chain M)	0.0254	0.802	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0022	0.0311	0.0588
Onchocerca volvulus		0.0118	0.35	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0311	0.0588
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0172	0.5289	0.5138
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0118	0.35	0.4851
Mycobacterium ulcerans	NADH dehydrogenase subunit L	0.0051	0.1278	0.1315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Onchocerca volvulus		0.0051	0.1278	0.0575
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Onchocerca volvulus		0.0118	0.35	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1256	0.1741
Trypanosoma cruzi	aurora B kinase, putative	0.0172	0.5289	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0022	0.0311	0.0588
Onchocerca volvulus		0.0118	0.35	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.7216	0.7127
Mycobacterium ulcerans	NADH dehydrogenase subunit N	0.0051	0.1278	0.1315
Loa Loa (eye worm)	hypothetical protein	0.0118	0.35	0.4851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Schistosoma mansoni	NADH dehydrogenase subunit 5	0.0051	0.1278	0.1942
Brugia malayi	hypothetical protein	0.023	0.7216	1
Onchocerca volvulus		0.0118	0.35	1
Giardia lamblia	Aurora kinase	0.0172	0.5289	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1545	0.1591
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0022	0.0311	0.0588
Trichomonas vaginalis	AGC family protein kinase	0.0172	0.5289	1
Brugia malayi	hypothetical protein	0.0068	0.183	0.2536
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0311	0.0431
Trichomonas vaginalis	AGC family protein kinase	0.0172	0.5289	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Brugia malayi	hypothetical protein	0.0051	0.1278	0.1771
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.3228	0.6103
Loa Loa (eye worm)	NADH dehydrogenase subunit 5	0.0051	0.1278	0.1771
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0172	0.5289	0.5138
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1142	0.1669
Schistosoma mansoni	protein kinase	0.0172	0.5289	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0311	0.0588
Entamoeba histolytica	protein kinase domain containing protein	0.0172	0.5289	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0068	0.183	0.2536
Onchocerca volvulus		0.0068	0.183	0.2917
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Brugia malayi	LBP/BPI	0.005	0.1256	0.1741
Brugia malayi	serine/threonine protein kinase 6	0.0172	0.5289	0.7329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Echinococcus multilocularis	aurora kinase A	0.0172	0.5289	0.5138
Loa Loa (eye worm)	hypothetical protein	0.0068	0.183	0.2536
Onchocerca volvulus		0.0118	0.35	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0118	0.35	0.4851
Loa Loa (eye worm)	hypothetical protein	0.023	0.7216	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Echinococcus granulosus	NADH dehydrogenase subunit 4	0.0305	0.9712	0.9703
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1545	0.2479
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1545	0.2921
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1545	0.1591
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0172	0.5289	1
Trichomonas vaginalis	AGC family protein kinase	0.0172	0.5289	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.0311	0.0588
Trypanosoma brucei	aurora B kinase	0.0172	0.5289	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1545	0.2479
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0311	0.0588
Onchocerca volvulus		0.0118	0.35	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Schistosoma mansoni	serine/threonine protein kinase	0.0172	0.5289	1
Schistosoma mansoni	NADH dehydrogenase subunit 4	0.0051	0.1278	0.1942
Trichomonas vaginalis	AGC family protein kinase	0.0172	0.5289	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0311	0.0431
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.0311	0.0588
Brugia malayi	NADH dehydrogenase subunit 4	0.0051	0.1278	0.1771
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0014	0.0041	0.0078
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0068	0.183	0.2536
Brugia malayi	NADH dehydrogenase subunit 5	0.0051	0.1278	0.1771
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0022	0.0311	0.0588
Onchocerca volvulus		0.0118	0.35	1
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0118	0.35	0.4851
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0311	0.0514
Leishmania major	hypothetical protein, conserved	0.0114	0.3368	0.6367
Trichomonas vaginalis	conserved hypothetical protein	0.005	0.1256	0.2315
Onchocerca volvulus		0.0068	0.183	0.2917
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1142	0.1582
Loa Loa (eye worm)	AUR protein kinase	0.0172	0.5289	0.7329

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.26 uM	In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.	ChEMBL.	12941339
IC50 (binding)	= 0.26 uM	Inhibition of DNA-PK in HeLa cell nuclear extracts	ChEMBL.	17371003
IC50 (binding)	= 0.26 uM	In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.	ChEMBL.	12941339
IC50 (binding)	= 0.26 uM	Inhibition of DNA-PK in HeLa cell nuclear extracts	ChEMBL.	17371003
Inhibition (binding)	= 86.2 %	Inhibition of DNA-PK in HeLa cell nuclear extracts at 1.0 uM	ChEMBL.	17371003
Inhibition (binding)	= 86.2 %	Inhibition of DNA-PK in HeLa cell nuclear extracts at 1.0 uM	ChEMBL.	17371003

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: CHEMBL104682
PubChem: 16203247

Bibliographic References

2 literature references were 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 174319