Detailed information for compound 1771979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 576.665 | Formula: C33H28N4O4S
  • H donors: 2 H acceptors: 3 LogP: 4.69 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1)CNCc1ccncc1
  • InChi: 1S/C33H28N4O4S/c38-27-18-30(37-14-16-40-17-15-37)41-32-22(5-3-6-24(27)32)23-8-9-26(31-25-4-1-2-7-28(25)42-33(23)31)36-29(39)20-35-19-21-10-12-34-13-11-21/h1-13,18,35H,14-17,19-20H2,(H,36,39)
  • InChiKey: FYSUOSYMBFLMOW-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
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.0271 0.0597
Loa Loa (eye worm) hypothetical protein 0.0057 0.1438 0.3173
Leishmania major carbonic anhydrase-like protein 0.015 0.4533 1
Trypanosoma brucei carbonic anhydrase-like protein 0.015 0.4533 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.015 0.4533 1
Loa Loa (eye worm) carbonic anhydrase 3 0.015 0.4533 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Schistosoma mansoni carbonic anhydrase 0.0057 0.1438 0.274
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Echinococcus granulosus carbonic anhydrase 0.0057 0.1438 0.12
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0057 0.1438 0.274
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0057 0.1438 0.274
Echinococcus multilocularis carbonic anhydrase 0.0057 0.1438 0.12
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Schistosoma mansoni carbonic anhydrase-related 0.0057 0.1438 0.274
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Schistosoma mansoni carbonic anhydrase-related 0.0057 0.1438 0.274
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.015 0.4533 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Schistosoma mansoni carbonic anhydrase-related 0.0057 0.1438 0.274
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Leishmania major hypothetical protein, conserved 0.0114 0.334 0.7201
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.0271 0.0597
Echinococcus multilocularis carbonic anhydrase 0.0057 0.1438 0.12
Schistosoma mansoni hypothetical protein 0.0057 0.1438 0.274
Plasmodium falciparum carbonic anhydrase 0.0057 0.1438 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0057 0.1438 0.274
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.015 0.4533 1
Echinococcus granulosus carbonic anhydrase 0.0057 0.1438 0.12
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.015 0.4533 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.015 0.4533 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.0271 0.0597
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Toxoplasma gondii hypothetical protein 0.0057 0.1438 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.015 0.4533 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0057 0.1438 0.3173
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.0271 0.0597
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0.0271 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.0271 0.0597
Giardia lamblia GTOR 0.0022 0.0271 0.5
Echinococcus granulosus carbonic anhydrase II 0.015 0.4533 0.4381
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.0271 0.1882
Loa Loa (eye worm) hypothetical protein 0.0057 0.1438 0.3173
Echinococcus multilocularis carbonic anhydrase II 0.015 0.4533 0.4381
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0271 0.0597
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0057 0.1438 0.274
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.32 0.6872
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0057 0.1438 0.274
Loa Loa (eye worm) hypothetical protein 0.0057 0.1438 0.3173
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.015 0.4533 1
Echinococcus granulosus carbonic anhydrase 0.0057 0.1438 0.12
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Echinococcus multilocularis carbonic anhydrase 0.0057 0.1438 0.12
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0271 0.0597
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0271 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 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

Bibliographic References

1 literature reference was collected for this gene.

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