TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 612.738 | Formula: C34H36N4O5S
H donors: 2 H acceptors: 2 LogP: 4.28 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1)CNCCCN1CCOCC1
InChi: 1S/C34H36N4O5S/c39-28-21-31(38-15-19-42-20-16-38)43-33-23(6-3-7-25(28)33)24-9-10-27(32-26-5-1-2-8-29(26)44-34(24)32)36-30(40)22-35-11-4-12-37-13-17-41-18-14-37/h1-3,5-10,21,35H,4,11-20,22H2,(H,36,40)
InChiKey: IFKNPTJJOZJHSK-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
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3402	1	1
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0057	0.0105	0.0105
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0057	0.0105	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0057	0.0105	0.5
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0057	0.0105	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0057	0.0105	0.0105
Onchocerca volvulus		0.3402	1	1
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0057	0.0105	0.0105
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Brugia malayi	phosphoglycerate mutase family protein	0.0057	0.0105	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3344	0.983	0.983
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.2008	0.5875	1
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0057	0.0105	0.0105
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0057	0.0105	0.0105
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1452	0.423	0.423
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0057	0.0105	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0105	0.0105
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0057	0.0105	0.0105
Loa Loa (eye worm)	phosphoglycerate mutase	0.0057	0.0105	0.0105
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0313	0.0863	0.0863
Mycobacterium leprae	probable isochorismate synthase EntC	0.0057	0.0105	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3344	0.983	0.983
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1452	0.423	0.423
Leishmania major	phosphoglycerate mutase, putative	0.0057	0.0105	0.0105
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0057	0.0105	0.5
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0057	0.0105	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0105	1
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.3402	1	1
Trypanosoma brucei	phosphoglycerate mutase protein, putative	0.0057	0.0105	0.0105
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1452	0.423	0.423
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.2008	0.5875	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0105	0.0105
Trypanosoma brucei	phosphoglycerate mutase, putative	0.0057	0.0105	0.0105
Leishmania major	phosphoglycerate mutase protein, putative	0.0057	0.0105	0.0105
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0057	0.0105	1
Leishmania major	fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein	0.0057	0.0105	0.0105
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0057	0.0105	0.5
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0057	0.0105	0.0105
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0057	0.0105	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Mycobacterium tuberculosis	Conserved protein	0.0057	0.0105	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0105	1
Mycobacterium ulcerans	hypothetical protein	0.2008	0.5875	1
Loa Loa (eye worm)	hypothetical protein	0.3344	0.983	0.983
Toxoplasma gondii	phosphoglycerate mutase	0.0057	0.0105	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3402	1	1
Brugia malayi	phosphoglycerate mutase family protein	0.0057	0.0105	1
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0057	0.0105	0.5
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0057	0.0105	0.0105
Leishmania major	hypothetical protein, conserved	0.0057	0.0105	0.0105
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.3344	0.983	0.983
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0057	0.0105	0.0105
Leishmania major	hypothetical protein, unknown function	0.0057	0.0105	0.0105
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0057	0.0105	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3402	1	1
Trypanosoma brucei	Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative	0.0057	0.0105	0.0105
Mycobacterium leprae	conserved hypothetical protein	0.0057	0.0105	0.5
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0057	0.0105	0.5
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Mycobacterium leprae	conserved hypothetical protein	0.0057	0.0105	0.5
Mycobacterium tuberculosis	Conserved protein	0.0057	0.0105	0.5
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0057	0.0105	0.0105
Schistosoma mansoni	phosphoglycerate mutase	0.0057	0.0105	0.0105
Leishmania major	phosphoglycerate mutase family member 5, putative	0.0057	0.0105	0.0105
Leishmania major	glycerolphosphate mutase, putative	0.0057	0.0105	0.0105
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.195	0.5705	0.5705
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0057	0.0105	0.0105
Brugia malayi	UBASH3A protein homolog	0.0057	0.0105	1
Giardia lamblia	Hypothetical protein	0.2008	0.5875	1
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0057	0.0105	0.0105
Plasmodium falciparum	phosphoglucomutase-2	0.0057	0.0105	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0057	0.0105	1
Plasmodium vivax	phosphoglucomutase-2, putative	0.0057	0.0105	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3402	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0105	0.0105
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.026	0.026
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0057	0.0105	0.0105
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0057	0.0105	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0057	0.0105	0.0179
Leishmania major	hypothetical protein, conserved	0.0114	0.0272	0.0272
Schistosoma mansoni	6-phosphofructokinase	0.3402	1	1
Loa Loa (eye worm)	hypothetical protein	0.3402	1	1
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0057	0.0105	0.5
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0057	0.0105	0.5
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0057	0.0105	1
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.1452	0.423	0.423
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0105	0.0105
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3344	0.983	0.983
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Treponema pallidum	phosphoglyceromutase	0.0057	0.0105	0.5
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0057	0.0105	0.5
Leishmania major	hypothetical protein, conserved	0.0057	0.0105	0.0105
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.0057	0.0105	0.0179
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Mycobacterium leprae	conserved hypothetical protein	0.0057	0.0105	0.5
Plasmodium vivax	phosphoglycerate mutase, putative	0.0057	0.0105	0.5
Leishmania major	hypothetical protein, conserved	0.0057	0.0105	0.0105
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0057	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Schistosoma mansoni	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trypanosoma brucei	glycerolphosphate mutase, putative	0.0057	0.0105	0.0105
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0057	0.0105	0.0179
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	0.0863	0.0863
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0057	0.0105	0.0105
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0057	0.0105	1
Giardia lamblia	Hypothetical protein	0.2008	0.5875	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 13 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: CHEMBL2420311

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 1771976