Detailed information for compound 973459

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.333 | Formula: C13H25BrN4S
  • H donors: 1 H acceptors: 1 LogP: 2.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CCN(CC1)c1ncc(s1)CCNC.Br
  • InChi: 1S/C13H24N4S.BrH/c1-3-6-16-7-9-17(10-8-16)13-15-11-12(18-13)4-5-14-2;/h11,14H,3-10H2,1-2H3;1H
  • InChiKey: SXUMJIWTGTXCPB-UHFFFAOYSA-N  

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 multilocularis neuropeptides capa receptor Histamine H3 receptor   445 aa 441 aa 20.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 412 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.0549 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.4834 0.4565 0.453
Brugia malayi Dihydrofolate reductase 0.1011 0.0929 0.0904
Echinococcus granulosus thymidylate synthase 1.0162 0.9632 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1011 0.0929 0.0965
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0101 0.0064 0.5
Schistosoma mansoni dihydrofolate reductase 0.1011 0.0929 0.0904
Mycobacterium tuberculosis Hypothetical protein 0.4834 0.4565 0.474
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1011 0.0929 0.0965
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0101 0.0064 0.0067
Trichomonas vaginalis conserved hypothetical protein 0.4834 0.4565 1
Loa Loa (eye worm) thymidylate synthase 1.0162 0.9632 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.0549 1 1
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0101 0.0064 0.0067
Chlamydia trachomatis dihydrofolate reductase 0.1011 0.0929 0.5
Brugia malayi dihydrofolate reductase family protein 0.1011 0.0929 0.0904
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1011 0.0929 0.0965
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.0549 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 1.0162 0.9632 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.0549 1 1
Echinococcus multilocularis thymidylate synthase 1.0162 0.9632 1
Loa Loa (eye worm) dihydrofolate reductase 0.1011 0.0929 0.0904
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0101 0.0064 0.0067
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0101 0.0064 0.0067
Echinococcus granulosus dihydrofolate reductase 0.1011 0.0929 0.0904
Onchocerca volvulus 1.0162 0.9632 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 1.0162 0.9632 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0154 0.0114 0.0118
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0154 0.0114 0.0118
Mycobacterium ulcerans thymidylate synthase 1.0162 0.9632 1
Brugia malayi thymidylate synthase 1.0162 0.9632 1
Brugia malayi hypothetical protein 0.4834 0.4565 0.4704
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0154 0.0114 1
Echinococcus multilocularis dihydrofolate reductase 0.1011 0.0929 0.0904
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.0549 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 1.0162 0.9632 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.2 Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions ChEMBL. 18990469

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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