Detailed information for compound 1687255

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.45 | Formula: C25H19N5O3
  • H donors: 0 H acceptors: 4 LogP: 2.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1nc(oc2c1cccc2OCc1ccccn1)N(c1cccnc1)Cc1ccccn1
  • InChi: 1S/C25H19N5O3/c31-24-21-10-5-11-22(32-17-19-8-2-4-14-28-19)23(21)33-25(29-24)30(20-9-6-12-26-15-20)16-18-7-1-3-13-27-18/h1-15H,16-17H2
  • InChiKey: LXQPCSRXKMVMIC-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
Echinococcus granulosus caspase 0.018 0.274 0.274
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1
Trichomonas vaginalis conserved hypothetical protein 0.018 0.274 1
Trypanosoma brucei metacaspase 5, putative 0.018 0.274 1
Trypanosoma brucei metacaspase 0.018 0.274 1
Loa Loa (eye worm) hypothetical protein 0.0419 0.6882 0.6882
Trypanosoma brucei metacaspase MCA3 0.018 0.274 1
Echinococcus multilocularis caspase 2 0.0599 1 1
Giardia lamblia GTOR 0.0022 0 0.5
Echinococcus multilocularis apoptotic protease activating factor 1 0.0419 0.6882 0.6882
Schistosoma mansoni caspase-3 (C14 family) 0.018 0.274 0.274
Leishmania major metacaspase, putative 0.018 0.274 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.018 0.274 0.274
Plasmodium vivax metacaspase 1, putative 0.018 0.274 0.5
Trypanosoma brucei Metacaspase-4 0.018 0.274 1
Echinococcus granulosus caspase 8 0.018 0.274 0.274
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.018 0.274 0.274
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1
Trypanosoma cruzi metacaspase 5, putative 0.018 0.274 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0 0.5
Echinococcus multilocularis caspase 0.018 0.274 0.274
Echinococcus granulosus apoptotic protease activating factor 1 0.0419 0.6882 0.6882
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.018 0.274 0.274
Trypanosoma cruzi metacaspase, putative 0.018 0.274 1
Trichomonas vaginalis conserved hypothetical protein 0.018 0.274 1
Trypanosoma brucei metacaspase MCA2 0.018 0.274 1
Brugia malayi hypothetical protein 0.0419 0.6882 0.6882
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.018 0.274 1
Trypanosoma cruzi metacaspase 5, putative 0.018 0.274 1
Trypanosoma cruzi metacaspase, putative 0.018 0.274 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1
Onchocerca volvulus Cell death protein 3 homolog 0.0599 1 1
Plasmodium falciparum metacaspase 1 0.018 0.274 0.5
Echinococcus multilocularis caspase 8 0.018 0.274 0.274
Trichomonas vaginalis conserved hypothetical protein 0.018 0.274 1
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0313 0.5054 0.5054
Loa Loa (eye worm) hypothetical protein 0.0599 1 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 0.5054 0.5054
Schistosoma mansoni caspase-7 (C14 family) 0.018 0.274 0.274
Schistosoma mansoni caspase-7 (C14 family) 0.0599 1 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.018 0.274 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.274 0.274
Schistosoma mansoni hypothetical protein 0.0419 0.6882 0.6882
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.018 0.274 1
Plasmodium falciparum metacaspase-like protein 0.018 0.274 0.5
Trypanosoma cruzi metacaspase, putative 0.018 0.274 1
Leishmania major hypothetical protein, conserved 0.0114 0.1594 0.5819
Echinococcus granulosus caspase 2 0.0599 1 1
Trichomonas vaginalis conserved hypothetical protein 0.018 0.274 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1
Trypanosoma cruzi metacaspase, putative 0.018 0.274 1
Trichomonas vaginalis conserved hypothetical protein 0.018 0.274 1
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.1521 0.5553
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1
Plasmodium vivax hypothetical protein, conserved 0.018 0.274 0.5
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.018 0.274 0.274
Trichomonas vaginalis conserved hypothetical protein 0.018 0.274 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.018 0.274 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.8 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.