Detailed information for compound 1194615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.345 | Formula: C18H17N3O4
  • H donors: 0 H acceptors: 2 LogP: 1.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1nc(oc2c1cccc2OCc1cccnc1)N1CCOCC1
  • InChi: 1S/C18H17N3O4/c22-17-14-4-1-5-15(24-12-13-3-2-6-19-11-13)16(14)25-18(20-17)21-7-9-23-10-8-21/h1-6,11H,7-10,12H2
  • InChiKey: FMLSBWBOZRRTSZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.054 0.0715
Onchocerca volvulus 0.0155 0.455 0.5857
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1519 0.2823
Trichomonas vaginalis set domain proteins, putative 0.0242 0.7558 1
Echinococcus multilocularis geminin 0.0179 0.538 0.538
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.054 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.054 0.0715
Toxoplasma gondii ABC1 family protein 0.0038 0.054 1
Brugia malayi TAR-binding protein 0.0066 0.1519 0.2319
Giardia lamblia GTOR 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.054 0.0825
Leishmania major hypothetical protein, conserved 0.0114 0.3155 1
Brugia malayi beta-lactamase family protein 0.0038 0.054 0.0825
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.054 0.0715
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0922 0.1714
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0922 0.0922
Onchocerca volvulus 0.0038 0.054 0.0333
Loa Loa (eye worm) beta-lactamase 0.0038 0.054 0.0825
Brugia malayi beta-lactamase 0.0038 0.054 0.0825
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0922 0.0922
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0922 0.1408
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1519 0.2823
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.054 0.054
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.026 0.026
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0922 0.0922
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0922 0.0922
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0298 0.0554
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.054 0.1004
Loa Loa (eye worm) TAR-binding protein 0.0066 0.1519 0.2319
Brugia malayi Pre-SET motif family protein 0.0213 0.655 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.054 0.0825
Brugia malayi RNA binding protein 0.0066 0.1519 0.2319
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.054 0.1794
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.1519 0.2319
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0155 0.455 0.6947
Schistosoma mansoni hypothetical protein 0.0179 0.538 1
Echinococcus multilocularis tar DNA binding protein 0.0066 0.1519 0.1519
Mycobacterium ulcerans beta-lactamase 0.0038 0.054 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.054 0.1794
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1519 0.2823
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.054 0.054
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.054 0.0715
Schistosoma mansoni hypothetical protein 0.0179 0.538 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.655 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1519 0.2823
Onchocerca volvulus 0.0038 0.054 0.0333
Echinococcus granulosus tar DNA binding protein 0.0066 0.1519 0.1519
Echinococcus granulosus geminin 0.0179 0.538 0.538
Loa Loa (eye worm) hypothetical protein 0.0038 0.054 0.0825
Onchocerca volvulus 0.0038 0.054 0.0333
Brugia malayi Pre-SET motif family protein 0.0031 0.0298 0.0455
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.054 0.0825
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.054 0.0825
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0298 0.0554
Loa Loa (eye worm) hypothetical protein 0.0038 0.054 0.0825
Brugia malayi beta-lactamase family protein 0.0038 0.054 0.0825
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0922 0.1408
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.3011 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.054 0.0825
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0922 0.1714
Loa Loa (eye worm) hypothetical protein 0.0031 0.0298 0.0455
Loa Loa (eye worm) RNA binding protein 0.0066 0.1519 0.2319
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0298 0.0298
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0298 0.0554
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.054 0.5
Mycobacterium ulcerans hypothetical protein 0.0038 0.054 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0298 0.0554
Mycobacterium leprae Probable lipase LipE 0.0038 0.054 0.5
Brugia malayi hypothetical protein 0.0155 0.455 0.6947
Loa Loa (eye worm) hypothetical protein 0.0038 0.054 0.0825
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.1519 0.2319
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0298 0.5518
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.7486 1
Plasmodium vivax hypothetical protein, conserved 0.0038 0.054 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1519 0.2823
Onchocerca volvulus 0.0242 0.7558 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0298 0.0298
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.054 0.1004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0922 0.1714
Trichomonas vaginalis esterase, putative 0.0038 0.054 0.0715
Mycobacterium ulcerans lipase LipD 0.0038 0.054 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.054 0.0715
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 1 1
Mycobacterium leprae conserved hypothetical protein 0.0038 0.054 0.5
Leishmania major hypothetical protein, conserved 0.0038 0.054 0.1712
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.054 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.36 uM Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay ChEMBL. 23059543

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

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.