Detailed information for compound 1771535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.581 | Formula: C28H25N3O4S
  • H donors: 2 H acceptors: 2 LogP: 4.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1
  • InChi: 1S/C28H25N3O4S/c29-11-10-24(33)30-21-9-8-18(28-26(21)20-4-1-2-7-23(20)36-28)17-5-3-6-19-22(32)16-25(35-27(17)19)31-12-14-34-15-13-31/h1-9,16H,10-15,29H2,(H,30,33)
  • InChiKey: ZTRPYBVDSJVCIA-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
Entamoeba histolytica hypothetical protein 0.0413 0.4031 0.4031
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0413 0.4031 0.4031
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0421 0.4115 0.415
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0413 0.4031 0.4031
Trypanosoma brucei ingi protein (ORF1) 0.0031 0.0092 0.039
Schistosoma mansoni protein kinase 0.0993 1 1
Trichomonas vaginalis STE family protein kinase 0.0993 1 1
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0993 1 1
Trichomonas vaginalis STE family protein kinase 0.0421 0.4115 0.4115
Brugia malayi RNase H family protein 0.0025 0.0033 0.0033
Trichomonas vaginalis STE family protein kinase 0.0993 1 1
Entamoeba histolytica hypothetical protein 0.0413 0.4031 0.4031
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0571 0.566 0.566
Echinococcus multilocularis ribonuclease H1 0.0025 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.0413 0.4031 0.4031
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 0.3003 0.3003
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0413 0.4031 0.4065
Loa Loa (eye worm) hypothetical protein 0.0985 0.9916 1
Schistosoma mansoni protein kinase 0.0993 1 1
Leishmania major hypothetical protein, conserved 0.0114 0.0947 1
Entamoeba histolytica protein kinase, putative 0.0421 0.4115 0.4115
Schistosoma mansoni serine/threonine protein kinase 0.058 0.5744 0.5744
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0025 0.0033 0.5
Echinococcus multilocularis PAK box P21 Rho binding 0.0421 0.4115 0.4115
Onchocerca volvulus Ribonuclease H1 homolog 0.0025 0.0033 0.5
Brugia malayi RNase H family protein 0.0025 0.0033 0.0033
Echinococcus granulosus ribonuclease H1 0.0025 0.0033 0.0033
Entamoeba histolytica protein kinase, putative 0.0421 0.4115 0.4115
Entamoeba histolytica protein kinase, putative 0.0993 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0031 0.0092 0.039
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0413 0.4031 0.4031
Schistosoma mansoni phosphoglucomutase 0.0025 0.0033 0.0033
Toxoplasma gondii ribonuclease HI protein 0.0025 0.0033 1
Schistosoma mansoni tyrosine kinase 0.0413 0.4031 0.4031
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0993 1 1
Brugia malayi P21-Rho-binding domain containing protein 0.0413 0.4031 0.4031
Echinococcus multilocularis PAK box P21 Rho binding 0.0413 0.4031 0.4031
Trichomonas vaginalis conserved hypothetical protein 0.0985 0.9916 0.9916
Echinococcus granulosus PAK box P21 Rho binding 0.0413 0.4031 0.4031
Trypanosoma brucei hypothetical protein, conserved 0.0031 0.0092 0.039
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0413 0.4031 0.4031
Schistosoma mansoni serine/threonine protein kinase 0.058 0.5744 0.5744
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0993 1 1
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.058 0.5744 0.5744
Trichomonas vaginalis STE family protein kinase 0.0993 1 1
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.058 0.5744 0.5793
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.0904 0.1574
Trichomonas vaginalis STE family protein kinase 0.0993 1 1
Leishmania major ribonuclease H1, putative 0.0025 0.0033 0.0353
Brugia malayi P21-Rho-binding domain containing protein 0.0413 0.4031 0.4031
Trypanosoma cruzi ribonuclease H1, putative 0.0025 0.0033 0.0058
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0993 1 1
Brugia malayi serine/threonine-protein kinase PAK 7 0.0421 0.4115 0.4115
Giardia lamblia Ribonuclease H 0.0025 0.0033 0.0033
Trypanosoma cruzi p21-activated kinase 3, putative 0.058 0.5744 1
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.058 0.5744 0.5744
Trypanosoma brucei unspecified product 0.0031 0.0092 0.039
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.058 0.5744 0.5793
Trypanosoma brucei RNA helicase, putative 0.0251 0.2358 1
Trypanosoma cruzi ribonuclease H1, putative 0.0025 0.0033 0.0058
Trypanosoma brucei ribonuclease H1 0.0025 0.0033 0.0142
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0993 1 1
Schistosoma mansoni phosphoglucomutase 0.0025 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.0413 0.4031 0.4031
Brugia malayi RNase H family protein 0.0025 0.0033 0.0033
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.058 0.5744 1
Schistosoma mansoni hypothetical protein 0.0413 0.4031 0.4031
Trichomonas vaginalis ribonuclease H1, putative 0.0025 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.0251 0.2358 0.2358
Entamoeba histolytica p21-activated kinase 0.0993 1 1
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0313 0.3003 0.3003
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0031 0.0092 0.039
Giardia lamblia Kinase, STE STE20 0.0993 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0413 0.4031 0.4031
Schistosoma mansoni protein kinase 0.0421 0.4115 0.4115
Brugia malayi WH1 domain containing protein 0.0413 0.4031 0.4031
Schistosoma mansoni phosphoglucomutase 0.0025 0.0033 0.0033
Schistosoma mansoni protein kinase 0.0413 0.4031 0.4031
Treponema pallidum ribonuclease H (rnhA) 0.0025 0.0033 0.5
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0993 1 1
Entamoeba histolytica protein kinase, putative 0.0421 0.4115 0.4115

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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