Detailed information for compound 1142039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.289 | Formula: C21H18BrN3O5
  • H donors: 1 H acceptors: 4 LogP: 6.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)Nc1cc(Oc2c(C)cc(cc2C)Br)c(cc1[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C21H18BrN3O5/c1-12-4-6-16(7-5-12)23-17-10-20(19(25(28)29)11-18(17)24(26)27)30-21-13(2)8-15(22)9-14(21)3/h4-11,23H,1-3H3
  • InChiKey: VCZHIFKMFUBLFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi hypothetical protein 0.0027 0.0612 0.0908
Entamoeba histolytica hypothetical protein 0.0038 0.1313 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0612 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3094 0.3094
Echinococcus multilocularis dna polymerase eta 0.002 0.0228 0.0228
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3094 0.459
Echinococcus granulosus dna polymerase eta 0.002 0.0228 0.0228
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0228 0.372
Brugia malayi hypothetical protein 0.0017 0.0031 0.0046
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3094 0.3094
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0228 0.372
Entamoeba histolytica hypothetical protein 0.0038 0.1313 1
Schistosoma mansoni hypothetical protein 0.0038 0.1313 0.1313
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1313 0.1313
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0228 0.5
Brugia malayi TAR-binding protein 0.0067 0.3094 0.459
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0228 0.0228
Schistosoma mansoni hypothetical protein 0.0178 1 1
Entamoeba histolytica hypothetical protein 0.0038 0.1313 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0612 1
Echinococcus multilocularis geminin 0.0178 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Schistosoma mansoni hypothetical protein 0.0178 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.6742 1
Entamoeba histolytica hypothetical protein 0.0038 0.1313 1
Echinococcus multilocularis dna polymerase kappa 0.002 0.0228 0.0228
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0228 0.0228
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Leishmania major hypothetical protein, conserved 0.0027 0.0612 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0228 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3094 0.459
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3094 0.459
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Loa Loa (eye worm) hypothetical protein 0.002 0.0228 0.0338
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0228 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1313 0.1313
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3094 0.3094
Trypanosoma brucei unspecified product 0.002 0.0228 0.372
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1313 0.1313
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0228 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.6742 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0228 0.0338
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0228 0.0228
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0612 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3094 0.3094
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0228 0.372
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0612 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0228 0.372
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0228 0.372
Brugia malayi hypothetical protein 0.0038 0.1313 0.1948
Schistosoma mansoni DNA polymerase eta 0.002 0.0228 0.0228
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0612 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0228 0.0338
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0228 0.372
Loa Loa (eye worm) hypothetical protein 0.0027 0.0612 0.0908
Loa Loa (eye worm) RNA binding protein 0.0067 0.3094 0.459
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0228 0.0228
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0228 0.0338
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0228 0.372
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0228 0.372
Echinococcus granulosus tar DNA binding protein 0.0067 0.3094 0.3094
Brugia malayi MH2 domain containing protein 0.0126 0.6742 1
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0228 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3094 0.3094
Echinococcus granulosus dna polymerase kappa 0.002 0.0228 0.0228
Leishmania major DNA polymerase eta, putative 0.002 0.0228 0.372
Giardia lamblia DINP protein human, muc B family 0.002 0.0228 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3094 0.3094
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0228 0.372
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0228 0.372
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0228 0.372
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0228 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0612 1
Leishmania major DNA polymerase kappa, putative 0.002 0.0228 0.372
Brugia malayi RNA binding protein 0.0067 0.3094 0.459
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0612 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 52.97 uM Cytotoxicity against human H9 cells after 6 days by XTT assay ChEMBL. 20527972

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

No literature references available for this target.

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