Detailed information for compound 1584400

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.298 | Formula: C14H22BrNO3S
  • H donors: 2 H acceptors: 3 LogP: 3.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN([S+](=O)(c1ccccc1Br)[O-])C(C(C)C)CO
  • InChi: 1S/C14H22BrNO3S/c1-4-9-16(13(10-17)11(2)3)20(18,19)14-8-6-5-7-12(14)15/h5-8,11,13,17H,4,9-10H2,1-3H3
  • InChiKey: MEMOCDMVYWZIJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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) transcription factor SMAD2 0.0144 0.4346 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0045 0.1149 0.2644
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0045 0.1149 1
Mycobacterium tuberculosis Probable aminotransferase 0.0319 1 1
Echinococcus multilocularis Aminotransferase class III 0.0045 0.1149 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0319 1 1
Echinococcus granulosus ornithine aminotransferase 0.0045 0.1149 1
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.1149 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0319 1 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.1149 1
Plasmodium falciparum ornithine aminotransferase 0.0045 0.1149 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4346 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0045 0.1149 0.5
Mycobacterium ulcerans hypothetical protein 0.0319 1 1
Echinococcus granulosus Aminotransferase class III 0.0045 0.1149 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0045 0.1149 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.4346 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0045 0.1149 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0045 0.1149 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0319 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1168 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.