Detailed information for compound 1733005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.267 | Formula: C13H24BrN5
  • H donors: 3 H acceptors: 1 LogP: -0.5 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCN1CCNCc2cccc(CNCC1)n2.Br
  • InChi: 1S/C13H23N5.BrH/c14-4-7-18-8-5-15-10-12-2-1-3-13(17-12)11-16-6-9-18;/h1-3,15-16H,4-11,14H2;1H
  • InChiKey: DJARHVXFQNRXDB-UHFFFAOYSA-N  

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 carboxylesterase 5A 0.0200882 0.289074 1
Echinococcus granulosus carboxylesterase 5A 0.0200882 0.289074 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0150987 0.178978 0.5
Echinococcus granulosus acetylcholinesterase 0.0200882 0.289074 1
Brugia malayi hypothetical protein 0.0523074 1 1
Loa Loa (eye worm) hypothetical protein 0.0523074 1 1
Mycobacterium ulcerans hydrolase/amidase 0.0264496 0.429439 1
Echinococcus granulosus acetylcholinesterase 0.0200882 0.289074 1
Echinococcus multilocularis acetylcholinesterase 0.0200882 0.289074 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0200882 0.289074 1
Echinococcus multilocularis acetylcholinesterase 0.0200882 0.289074 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 16.3 uM Trypanocidal activity against extracellular trypomastigote form of Trypanosoma cruzi IRHOD/CO/2008/SN3 after 24 hrs by Neubauer hemocytometric analysis ChEMBL. 24158012
IC50 (functional) = 18.9 uM Antileishmanial activity against promastigote form of Leishmania infantum MCAN/ES/2001/UCM-10 after 72 hrs by haemocytometric analysis ChEMBL. 23395967
IC50 (functional) = 25.6 uM Antileishmanial activity against amastigote form of Leishmania infantum MCAN/ES/2001/UCM-10 infected in J774.2 cells after 72 hrs by haemocytometric analysis ChEMBL. 23395967
IC50 (binding) = 381.1 uM Inhibition of human Cu-Zn SOD by NBT reduction assay ChEMBL. 23395967
IC50 (binding) = 381.1 uM Inhibition of human erythrocyte CuZn-SOD assessed as reduction of nitrobluetetrazolium measured for 10 mins by spectrophotometric analysis ChEMBL. 24158012
Inhibition (functional) = 58 % Trypanocidal activity against trypomastigote form of Trypanosoma cruzi IRHOD/CO/2008/SN3 infected in African green monkey Vero cells assessed as inhibition of trypomastigotes released in culture medium at IC25 relative to control ChEMBL. 24158012

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania infantum ChEMBL23 23395967
Trypanosoma cruzi ChEMBL23 24158012

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

2 literature references were collected for this gene.

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