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 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
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0057	0.0105	0.5
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0313	0.0863	0.0863
Leishmania major	phosphoglycerate mutase protein, putative	0.0057	0.0105	0.0105
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0057	0.0105	0.0105
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0057	0.0105	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3344	0.983	0.983
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Mycobacterium leprae	conserved hypothetical protein	0.0057	0.0105	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1452	0.423	0.423
Plasmodium vivax	phosphoglycerate mutase, putative	0.0057	0.0105	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3344	0.983	0.983
Trypanosoma brucei	glycerolphosphate mutase, putative	0.0057	0.0105	0.0105
Schistosoma mansoni	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3402	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0057	0.0105	0.0105
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3402	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0105	0.0105
Brugia malayi	UBASH3A protein homolog	0.0057	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0105	0.0105
Leishmania major	hypothetical protein, conserved	0.0057	0.0105	0.0105
Brugia malayi	phosphoglycerate mutase family protein	0.0057	0.0105	1
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.026	0.026
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0057	0.0105	0.0105
Leishmania major	glycerolphosphate mutase, putative	0.0057	0.0105	0.0105
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0057	0.0105	0.5
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0057	0.0105	0.0105
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0057	0.0105	0.5
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0057	0.0105	0.0105
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0057	0.0105	1
Trypanosoma brucei	Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative	0.0057	0.0105	0.0105
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0057	0.0105	0.5
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.3402	1	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0057	0.0105	0.5
Onchocerca volvulus		0.3402	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.3402	1	1
Schistosoma mansoni	6-phosphofructokinase	0.3402	1	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0057	0.0105	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0057	0.0105	1
Giardia lamblia	Hypothetical protein	0.2008	0.5875	1
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0057	0.0105	0.0105
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Plasmodium falciparum	phosphoglucomutase-2	0.0057	0.0105	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Schistosoma mansoni	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Loa Loa (eye worm)	phosphoglycerate mutase	0.0057	0.0105	0.0105
Leishmania major	hypothetical protein, unknown function	0.0057	0.0105	0.0105
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.3344	0.983	0.983
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 leprae	POSSIBLE HYDROLASE MUTT1	0.0057	0.0105	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3402	1	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0057	0.0105	0.0105
Mycobacterium tuberculosis	Conserved protein	0.0057	0.0105	0.5
Mycobacterium leprae	probable isochorismate synthase EntC	0.0057	0.0105	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0057	0.0105	0.5
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0057	0.0105	0.5
Toxoplasma gondii	phosphoglycerate mutase	0.0057	0.0105	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3344	0.983	0.983
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0057	0.0105	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0105	0.0105
Leishmania major	hypothetical protein, conserved	0.0057	0.0105	0.0105
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Mycobacterium leprae	conserved hypothetical protein	0.0057	0.0105	0.5
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0057	0.0105	0.0105
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0057	0.0105	0.0105
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0057	0.0105	0.0179
Giardia lamblia	Hypothetical protein	0.2008	0.5875	1
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0057	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Leishmania major	fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein	0.0057	0.0105	0.0105
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0057	0.0105	1
Treponema pallidum	phosphoglyceromutase	0.0057	0.0105	0.5
Loa Loa (eye worm)	hypothetical protein	0.195	0.5705	0.5705
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0057	0.0105	1
Mycobacterium tuberculosis	Conserved protein	0.0057	0.0105	0.5
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0057	0.0105	0.5
Echinococcus multilocularis	phosphoglycerate mutase	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
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0057	0.0105	0.5
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0057	0.0105	0.0105
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Trypanosoma brucei	phosphoglycerate mutase protein, putative	0.0057	0.0105	0.0105
Mycobacterium ulcerans	hypothetical protein	0.2008	0.5875	1
Leishmania major	hypothetical protein, conserved	0.0057	0.0105	0.0105
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0057	0.0105	0.5
Brugia malayi	phosphoglycerate mutase family protein	0.0057	0.0105	1
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0057	0.0105	0.0105
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.2008	0.5875	1
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0057	0.0105	0.0179
Echinococcus granulosus	phosphoglycerate mutase	0.0057	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0105	0.0105
Leishmania major	hypothetical protein, conserved	0.0114	0.0272	0.0272
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0105	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0057	0.0105	1
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Echinococcus multilocularis	phosphoglycerate mutase	0.0057	0.0105	0.0105
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	0.0863	0.0863
Leishmania major	phosphoglycerate mutase family member 5, putative	0.0057	0.0105	0.0105
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0057	0.0105	0.0105
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0057	0.0105	0.0105
Trypanosoma brucei	phosphoglycerate mutase, putative	0.0057	0.0105	0.0105
Plasmodium vivax	phosphoglucomutase-2, putative	0.0057	0.0105	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.0057	0.0105	0.0179
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1452	0.423	0.423
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0057	0.0105	0.0105
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0057	0.0105	0.0105
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0057	0.0105	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0057	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.3344	0.983	0.983
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.2008	0.5875	1
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0057	0.0105	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3402	1	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