Detailed information for compound 1181345

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.576 | Formula: C30H43BrN2O6
  • H donors: 3 H acceptors: 4 LogP: 6.98 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCOc1cccc(c1)C1(O)NC(=O)c2c1cc[n+](c2)CC(=O)OCCCO.[Br-]
  • InChi: 1S/C30H42N2O6.BrH/c1-2-3-4-5-6-7-8-9-10-11-19-37-25-15-12-14-24(21-25)30(36)27-16-17-32(22-26(27)29(35)31-30)23-28(34)38-20-13-18-33;/h12,14-17,21-22,33,36H,2-11,13,18-20,23H2,1H3;1H
  • InChiKey: AJIUUVWHAVVQTE-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
Loa Loa (eye worm) hypothetical protein 0.0034 0.0828 0.0952
Brugia malayi MH2 domain containing protein 0.0139 0.5568 0.6401
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3356 1
Brugia malayi Pre-SET motif family protein 0.0209 0.87 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.3356 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1541 0.1772
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0637 0.1897
Loa Loa (eye worm) hypothetical protein 0.003 0.0637 0.0732
Plasmodium vivax SET domain protein, putative 0.003 0.0637 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0828 0.0952
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0637 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0587 0.1749
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.3356 0.3857
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1541 0.1772
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.5568 0.6401
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0637 0.1897
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0637 0.1897
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1541 0.1772
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1541 0.1772
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3356 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0637 0.1897
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.5568 0.6401
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.3356 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.3356 0.3857
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.87 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.3356 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.3356 1
Schistosoma mansoni hypothetical protein 0.0034 0.0828 0.2467
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0637 0.1897
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.3356 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0637 0.1897
Brugia malayi Pre-SET motif family protein 0.003 0.0637 0.0732
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0637 0.1897

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 30 % Inhibition of Mycobacterium tuberculosis InhA expressed in Escherichia coli at 100 uM after 5 mins ChEMBL. 20696503

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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