Detailed information for compound 1794563

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.351 | Formula: C20H30Br2N4OS
  • H donors: 0 H acceptors: 2 LogP: 5.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCN1CCN(CC1)c1ncc(s1)CCN(C(=O)c1ccccc1)C.Br.Br
  • InChi: 1S/C20H28N4OS.2BrH/c1-3-10-23-12-14-24(15-13-23)20-21-16-18(26-20)9-11-22(2)19(25)17-7-5-4-6-8-17;;/h4-8,16H,3,9-15H2,1-2H3;2*1H
  • InChiKey: PYTDNLSDJXKYRZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Histamine H3 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 386 aa 23.1 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 412 aa 23.8 %
Echinococcus multilocularis neuropeptides capa receptor Histamine H3 receptor   445 aa 441 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.3969 0.3975 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.3969 0.3975 0.5
Mycobacterium ulcerans transglutaminase family protein 0.3969 0.3975 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.3969 0.3975 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0089 0 0.5
Mycobacterium tuberculosis Long conserved protein 0.3969 0.3975 0.5
Mycobacterium tuberculosis Conserved protein 0.3969 0.3975 0.5
Mycobacterium tuberculosis Hypothetical protein 0.3969 0.3975 0.5
Echinococcus multilocularis Transglutaminase 0.3969 0.3975 1
Brugia malayi Thioredoxin family protein 0.3969 0.3975 1
Giardia lamblia Transglutaminase/protease, putative 0.3969 0.3975 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.3969 0.3975 0.5
Mycobacterium ulcerans hypothetical protein 0.3969 0.3975 0.5
Mycobacterium leprae Conserved hypothetical protein 0.3969 0.3975 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.3969 0.3975 0.5
Echinococcus granulosus Transglutaminase 0.3969 0.3975 1
Mycobacterium ulcerans hypothetical protein 0.3969 0.3975 0.5
Mycobacterium leprae Conserved hypothetical protein 0.3969 0.3975 0.5
Giardia lamblia Hypothetical protein 0.3969 0.3975 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 7.45 Antagonist activity at H3 receptor in Cavia porcellus (guinea pig) jejunum assessed as inhibition of electrically evoked muscle contraction ChEMBL. 23807824

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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