Detailed information for compound 1934752

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.25 | Formula: C17H19BrN2O
  • H donors: 1 H acceptors: 0 LogP: 4.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)[nH]c1c2cc[n+](c1C)CC1CC1.[Br-]
  • InChi: 1S/C17H18N2O.BrH/c1-11-17-15(7-8-19(11)10-12-3-4-12)14-6-5-13(20-2)9-16(14)18-17;/h5-9,12H,3-4,10H2,1-2H3;1H
  • InChiKey: GRABYUPTHBZNIU-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
Onchocerca volvulus Chitinase Starlite/ChEMBL References
Onchocerca volvulus References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) microfilarial chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) cuticular endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Entamoeba histolytica chitinase, putative Get druggable targets OG5_126929 All targets in OG5_126929
Mycobacterium tuberculosis Possible chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Plasmodium berghei conserved Plasmodium protein, unknown function Get druggable targets OG5_130698 All targets in OG5_130698
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126929 All targets in OG5_126929
Neospora caninum hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Leishmania infantum chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Plasmodium knowlesi conserved Plasmodium protein, unknown function Get druggable targets OG5_130698 All targets in OG5_130698
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 Get druggable targets OG5_130698 All targets in OG5_130698
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Mycobacterium ulcerans chitinase/cellulase Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Get druggable targets OG5_130698 All targets in OG5_130698
Leishmania major chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Leishmania donovani chitinase Get druggable targets OG5_126929 All targets in OG5_126929
Schistosoma japonicum IPR010756,Hepatocellular carcinoma-associated antigen 59,domain-containing Get druggable targets OG5_130698 All targets in OG5_130698
Brugia malayi Endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Plasmodium falciparum conserved protein, unknown function Get druggable targets OG5_130698 All targets in OG5_130698
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Candida albicans chitinase similar to Ajellomyces capsulatus CTS1 Get druggable targets OG5_126929 All targets in OG5_126929
Brugia malayi endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Toxoplasma gondii hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Brugia malayi endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Candida albicans chitinase similar to Ajellomyces capsulatus CTS1 Get druggable targets OG5_126929 All targets in OG5_126929
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698
Onchocerca volvulus Get druggable targets OG5_130698 All targets in OG5_130698
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 Get druggable targets OG5_130698 All targets in OG5_130698
Onchocerca volvulus Putative endochitinase Get druggable targets OG5_126929 All targets in OG5_126929
Plasmodium yoelii Arabidopsis thaliana At1g02330/T6A9_12-related Get druggable targets OG5_130698 All targets in OG5_130698
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein Get druggable targets OG5_130698 All targets in OG5_130698
Plasmodium vivax hypothetical protein, conserved Get druggable targets OG5_130698 All targets in OG5_130698
Mycobacterium ulcerans chitinase/cellulase Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) chitinase I Get druggable targets OG5_126929 All targets in OG5_126929
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130698 All targets in OG5_130698

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
Plasmodium falciparum conserved protein, unknown function 0.0144 1 0.5
Loa Loa (eye worm) chitinase I 0.0091 0.2004 0.2004
Plasmodium vivax hypothetical protein, conserved 0.0144 1 0.5
Toxoplasma gondii hypothetical protein 0.0144 1 0.5
Loa Loa (eye worm) cuticular endochitinase 0.0091 0.2004 0.2004
Brugia malayi Endochitinase 0.0102 0.3645 0.2052
Entamoeba histolytica chitinase, putative 0.0091 0.2004 0.5
Mycobacterium ulcerans chitinase/cellulase 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Mycobacterium ulcerans chitinase/cellulase 0.0078 0 0.5
Onchocerca volvulus 0.0144 1 1
Onchocerca volvulus Putative endochitinase 0.0102 0.3645 0.2052
Leishmania major chitinase 0.0091 0.2004 0.5
Onchocerca volvulus 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Brugia malayi endochitinase 0.0102 0.3645 0.2052
Schistosoma mansoni hypothetical protein 0.0144 1 0.5
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0144 1 0.5
Onchocerca volvulus Putative endochitinase 0.0102 0.3645 0.2052
Onchocerca volvulus Putative endochitinase 0.0102 0.3645 0.2052
Loa Loa (eye worm) microfilarial chitinase 0.0088 0.1641 0.1641
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0144 1 0.5
Mycobacterium tuberculosis Possible chitinase 0.0078 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 0.033 nmol/mg Drug uptake in late stage L4 Caenorhabditis elegans at 10 uM after 6 hrs by LC-MS analysis ChEMBL. 25815157
IC50 (binding) = 3.57 uM Inhibition of L3 larval stage of Onchocerca volvulus chitinase using 4-methylumbelliferyl-N-N'-N''-beta-chitotrioside as substrate assessed as release of 4-methylumbelliferone measured for 10 mins by fluorescence assay ChEMBL. 25815157
Inhibition (functional) Antionchocerciasis activity against L3 larval stage of Onchocerca volvulus assessed as inhibition of parasite molting at 10 uM treated for 24 hrs prior to complete medium and PBMC addition measured after 6 days by inverted microscopic analysis ChEMBL. 25815157
Inhibition (functional) Antionchocerciasis activity against L3 larval stage of Onchocerca volvulus assessed as inhibition of parasite molting at 1 uM treated for 24 hrs prior to complete medium and PBMC addition measured after 6 days by inverted microscopic analysis ChEMBL. 25815157

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.

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