Detailed information for compound 1771988

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 555.644 | Formula: C31H29N3O5S
  • H donors: 1 H acceptors: 2 LogP: 4.36 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1)CN1CCOCC1
  • InChi: 1S/C31H29N3O5S/c35-25-18-28(34-12-16-38-17-13-34)39-30-20(5-3-6-22(25)30)21-8-9-24(32-27(36)19-33-10-14-37-15-11-33)29-23-4-1-2-7-26(23)40-31(21)29/h1-9,18H,10-17,19H2,(H,32,36)
  • InChiKey: HOJWWKCYEAOCFA-UHFFFAOYSA-N  

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 multilocularis DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
Echinococcus granulosus 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 serine peptidase, clan SC, family S9A-like protein, putative 0.0127 0.0084 0.0084
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2197 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0895 0.3763 1
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.2197 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2197 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1297 0.5687 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0397 0.1378 0.1305
Mycobacterium ulcerans hypothetical protein 0.1297 0.5687 1
Trypanosoma cruzi prolyl endopeptidase 0.0127 0.0084 0.0084
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0883 0.3703 0.3703
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0127 0.0084 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0895 0.3763 0.371
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0127 0.0084 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0397 0.1378 0.1305
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0883 0.3703 0.365
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0127 0.0084 0.0084
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2197 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.216 0.9822 0.9822
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0.0084 0.0084
Echinococcus granulosus Dipeptidyl peptidase 9 0.0883 0.3703 0.365
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0938 0.3966 0.3966
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.216 0.9822 0.9821
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0883 0.3703 0.365
Giardia lamblia Hypothetical protein 0.1297 0.5687 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2197 1 1
Trypanosoma cruzi oligopeptidase b 0.0127 0.0084 0.0084
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2197 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0883 0.3703 0.3703
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.054 0.2059 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0397 0.1378 0.1305
Loa Loa (eye worm) hypothetical protein 0.0471 0.1729 0.1658
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0938 0.3966 0.3915
Brugia malayi hypothetical protein 0.0412 0.145 0.3712
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0127 0.0084 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0938 0.3966 0.3966
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0883 0.3703 0.365
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0895 0.3763 0.371
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.216 0.9822 0.9822
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0127 0.0084 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0895 0.3763 0.371
Loa Loa (eye worm) hypothetical protein 0.216 0.9822 0.9821
Leishmania major oligopeptidase b 0.0127 0.0084 0.0064
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.216 0.9822 0.9822
Plasmodium vivax hypothetical protein, conserved 0.0127 0.0084 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0938 0.3966 0.3954
Loa Loa (eye worm) prolyl oligopeptidase 0.0895 0.3763 0.371
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0895 0.3763 0.371
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1297 0.5687 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0883 0.3703 0.365
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 0.0976 0.09
Trypanosoma cruzi oligopeptidase b 0.0127 0.0084 0.0084
Giardia lamblia Hypothetical protein 0.1297 0.5687 1
Brugia malayi prolyl oligopeptidase family protein 0.0883 0.3703 0.9838
Mycobacterium tuberculosis Probable peptidase 0.0127 0.0084 0.5
Schistosoma mansoni 6-phosphofructokinase 0.2197 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.145 0.1377
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0127 0.0084 0.0064
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0.0084 0.0084
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0127 0.0084 0.0064
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0313 0.0976 0.09
Loa Loa (eye worm) hypothetical protein 0.126 0.5509 0.5471
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0883 0.3703 0.3691
Onchocerca volvulus 0.2197 1 1
Plasmodium falciparum peptidase, putative 0.0127 0.0084 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 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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