Detailed information for compound 1285789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.294 | Formula: C20H20BrN3O5
  • H donors: 2 H acceptors: 3 LogP: 2.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1N1CC(CC1=O)C(=O)NNC(=O)c1ccc(cc1)Br
  • InChi: 1S/C20H20BrN3O5/c1-28-15-7-8-16(17(10-15)29-2)24-11-13(9-18(24)25)20(27)23-22-19(26)12-3-5-14(21)6-4-12/h3-8,10,13H,9,11H2,1-2H3,(H,22,26)(H,23,27)
  • InChiKey: ZWRBDSMEELFYOV-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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.1516 0.1496
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0178 1
Brugia malayi RNA binding protein 0.0198 0.3607 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.2098 0.5789
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0178 1
Giardia lamblia DINP protein human, muc B family 0.0019 0.0055 0.5
Echinococcus granulosus dna polymerase kappa 0.0019 0.0055 0.0032
Loa Loa (eye worm) TAR-binding protein 0.0198 0.3607 1
Schistosoma mansoni tar DNA-binding protein 0.0198 0.3607 0.3592
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.1516 0.4165
Schistosoma mansoni tar DNA-binding protein 0.0198 0.3607 0.3592
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0178 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0178 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0178 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0198 0.3607 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0773 0.2144
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.1516 0.4202
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0055 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0055 0.0152
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0055 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0773 0.2094
Loa Loa (eye worm) hypothetical protein 0.0019 0.0055 0.0089
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0055 0.5
Brugia malayi MH2 domain containing protein 0.0122 0.2098 0.5816
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1516 0.1496
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0426 0.1181
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.1516 0.1496
Schistosoma mansoni DNA polymerase eta 0.0019 0.0055 0.0032
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.1516 0.1496
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1516 0.1496
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0198 0.3607 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0773 0.2144
Echinococcus multilocularis tar DNA binding protein 0.0198 0.3607 0.3592
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.2098 0.5789
Schistosoma mansoni tar DNA-binding protein 0.0198 0.3607 0.3592
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0055 0.0032
Schistosoma mansoni tar DNA-binding protein 0.0198 0.3607 0.3592
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0055 0.0032
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0055 0.0152
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0055 0.0032
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0055 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0178 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0178 0.0433
Loa Loa (eye worm) RNA binding protein 0.0198 0.3607 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0055 0.0032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.1516 0.1496
Brugia malayi hypothetical protein 0.0025 0.0178 0.0494
Echinococcus granulosus dna polymerase eta 0.0019 0.0055 0.0032
Loa Loa (eye worm) hypothetical protein 0.0038 0.0426 0.1125
Leishmania major hypothetical protein, conserved 0.0025 0.0178 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.1516 0.1496
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0055 0.5
Echinococcus granulosus tar DNA binding protein 0.0198 0.3607 0.3592
Schistosoma mansoni hypothetical protein 0.0038 0.0426 0.0404
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0055 0.0089
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0023 0.0064
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0055 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0055 0.5
Echinococcus multilocularis dna polymerase eta 0.0019 0.0055 0.0032
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0023 0.0064
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0773 0.2094
Brugia malayi TAR-binding protein 0.0198 0.3607 1
Schistosoma mansoni tar DNA-binding protein 0.0198 0.3607 0.3592
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0055 0.0032
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0178 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference

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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