Detailed information for compound 1771522

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 555.687 | Formula: C32H33N3O4S
  • H donors: 0 H acceptors: 1 LogP: 5.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)CCOc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1
  • InChi: 1S/C32H33N3O4S/c1-33-11-13-34(14-12-33)15-20-38-27-10-9-23(32-30(27)25-5-2-3-8-28(25)40-32)22-6-4-7-24-26(36)21-29(39-31(22)24)35-16-18-37-19-17-35/h2-10,21H,11-20H2,1H3
  • InChiKey: IQLIAFSKLHLNBU-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 cruzi phosphatidylinositol 3-kinase 2, putative 0.0224 0.4728 1
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.0267 0.5878 0.6696
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0224 0.4728 1
Toxoplasma gondii histone kinase SNF1, putative 0.0051 0.0019 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.1609 0.3378
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0078 0.0744 0.1541
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0224 0.4728 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.032 0.733 0.7325
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative 0.0267 0.5878 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0418 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.5878 0.587
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0078 0.0744 0.0727
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0418 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0102 0.1396 0.2925
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0155 0.2853 0.6019
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0067 0.0453 0.0922
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0179 0.3505 0.7404
Loa Loa (eye worm) hypothetical protein 0.0147 0.2619 0.2984
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0056 0.0142 0.0763
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0078 0.0744 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0147 0.2619 0.2605
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0078 0.0744 0.1541
Loa Loa (eye worm) phosphatidylinositol 3 0.0373 0.8777 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0078 0.0744 0.1541
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.032 0.733 0.7325
Loa Loa (eye worm) CAMK/CAMKL/BRSK protein kinase 0.0051 0.0019 0.0021
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0078 0.0744 0.1541
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0194 0.39 0.6635
Brugia malayi putative serine/threonine kinase SADA gamma 0.0051 0.0019 0.0032
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0155 0.2853 0.6019
Loa Loa (eye worm) hypothetical protein 0.0051 0.0019 0.0021
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0224 0.4728 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0067 0.0453 0.0516
Leishmania major hypothetical protein, conserved 0.012 0.1901 1
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.0267 0.5878 0.587
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0214 0.4436 0.9381
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0078 0.0744 0.1266
Entamoeba histolytica hypothetical protein 0.0179 0.3505 0.7404
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0051 0.0019 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.011 0.1631 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0224 0.4728 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0737 0.0839
Plasmodium falciparum serine/threonine protein kinase KIN 0.0051 0.0019 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0078 0.0744 0.1541
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.0267 0.5878 0.587
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0147 0.2619 0.4456
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0078 0.0744 0.1541
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0224 0.4728 0.8044
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0147 0.2619 0.2605
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0224 0.4728 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 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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