TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 596.739 | Formula: C34H36N4O4S
H donors: 1 H acceptors: 2 LogP: 5.34 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1)CN1CCN(CC1)C(C)C
InChi: 1S/C34H36N4O4S/c1-22(2)37-14-12-36(13-15-37)21-30(40)35-27-11-10-24(34-32(27)26-6-3-4-9-29(26)43-34)23-7-5-8-25-28(39)20-31(42-33(23)25)38-16-18-41-19-17-38/h3-11,20,22H,12-19,21H2,1-2H3,(H,35,40)
InChiKey: VKROKKNAZJKOSP-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus granulosus	shaker cognate	0.0023	0.0338	0.0338
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0338	0.0386
Echinococcus granulosus	potassium voltage gated channel protein	0.0277	0.8776	0.8776
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0014	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus multilocularis	potassium voltage gated channel protein	0.0023	0.0338	0.0338
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus granulosus	potassium voltage gated channel subfamily C	0.0023	0.0338	0.0338
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus multilocularis	shaker cognate	0.0023	0.0338	0.0338
Loa Loa (eye worm)	voltage-gated potassium channel	0.0023	0.0338	0.0386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus multilocularis	voltage gated potassium channel	0.0023	0.0338	0.0338
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.0316	0.036
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.0023	0.0338	0.0338
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Loa Loa (eye worm)	hypothetical protein	0.0277	0.8776	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.0316	0.036
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.0023	0.0338	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0047	0.0053
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0316	0.036
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0316	0.036
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.0316	0.0316
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.0316	0.0978
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0014	0.0047	0.1478
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0316	0.0978
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0316	0.036
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Schistosoma mansoni	voltage-gated potassium channel	0.0277	0.8776	1
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0338	0.0386
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.0316	0.0316
Echinococcus multilocularis	potassium voltage gated channel subfamily D	0.0023	0.0338	0.0338
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0277	0.8776	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0316	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.3232	1
Echinococcus granulosus	potassium voltage gated channel protein	0.0023	0.0338	0.0338
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0316	0.036
Schistosoma mansoni	voltage-gated potassium channel	0.0277	0.8776	1
Echinococcus multilocularis	potassium voltage gated channel protein	0.0023	0.0338	0.0338
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0316	1
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0338	0.0386
Brugia malayi	Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog	0.0023	0.0338	0.0386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0338	0.0386
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0316	1
Echinococcus multilocularis	transfer RNA-Gly	0.0023	0.0338	0.0338
Giardia lamblia	GTOR	0.0022	0.0316	0.5
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.0316	0.0316
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0316	0.0978
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0338	0.0386
Brugia malayi	Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit	0.0023	0.0338	0.0386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus multilocularis	potassium voltage gated channel protein	0.0277	0.8776	0.8776
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0316	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.0316	1
Echinococcus multilocularis	potassium voltage gated channel subfamily C	0.0023	0.0338	0.0338
Schistosoma mansoni	vesicular amine transporter	0.0023	0.0338	0.0386
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0338	0.0386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus granulosus	Potassium voltage gated channel protein Shaw	0.0023	0.0338	0.0338
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus granulosus	potassium voltage gated channel subfamily D	0.0023	0.0338	0.0338
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0014	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus granulosus	voltage gated potassium channel	0.0023	0.0338	0.0338
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.0316	0.0978
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.0316	0.0978
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0277	0.8776	0.8776
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0265	0.8375	0.8375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Leishmania major	hypothetical protein, conserved	0.0114	0.3371	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0338	0.0386
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0316	1
Echinococcus granulosus	potassium voltage gated channel protein	0.0023	0.0338	0.0338

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9 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: CHEMBL2420315

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 1771980