Detailed information for compound 1848774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.191 | Formula: C13H17BrN2O
  • H donors: 1 H acceptors: 1 LogP: 2.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC1CCN(CC1)C(=O)c1cccc(c1)Br
  • InChi: 1S/C13H17BrN2O/c1-15-12-5-7-16(8-6-12)13(17)10-3-2-4-11(14)9-10/h2-4,9,12,15H,5-8H2,1H3
  • InChiKey: YCILHTXBJHHQPN-UHFFFAOYSA-N  


Substructure search Similarity search

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
Plasmodium vivax SET domain protein, putative 0.0024 0.0043 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0139 0.2161 0.7911
Loa Loa (eye worm) manba-prov protein 0.0066 0.0803 0.2939
Trichomonas vaginalis beta-mannosidase, putative 0.0066 0.0803 0.2131
Trichomonas vaginalis glycoside hydrolase, putative 0.0189 0.3079 0.9713
Schistosoma mansoni alpha-glucosidase 0.012 0.1804 0.1804
Loa Loa (eye worm) hypothetical protein 0.0041 0.0345 0.1263
Brugia malayi Pre-SET motif family protein 0.0024 0.0043 0.0159
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0043 0.0043
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0024 0.0043 0.0043
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0031 0.0163 0.0597
Brugia malayi Glycosyl hydrolases family 31 protein 0.0139 0.2161 0.7911
Brugia malayi Calcitonin receptor-like protein seb-1 0.0041 0.0345 0.1263
Onchocerca volvulus 0.0024 0.0043 0.0137
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0041 0.0345 0.1263
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0163 0.5
Schistosoma mansoni hypothetical protein 0.0098 0.1406 0.1406
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0043 0.0043
Entamoeba histolytica beta-galactosidase, putative 0.0098 0.1406 1
Brugia malayi manba-prov protein 0.0156 0.2476 0.9063
Echinococcus granulosus beta mannosidase 0.0066 0.0803 0.0803
Echinococcus granulosus neutral alpha glucosidase AB 0.0031 0.0163 0.0163
Schistosoma mansoni hypothetical protein 0.0028 0.0107 0.0107
Brugia malayi Glycosyl hydrolases family 31 protein 0.0031 0.0163 0.0597
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0098 0.1406 0.5147
Loa Loa (eye worm) beta-glucuronidase 0.0091 0.1267 0.4636
Echinococcus granulosus lysosomal alpha glucosidase 0.0139 0.2161 0.2161
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0024 0.0043 0.0043
Trichomonas vaginalis beta-galactosidase, putative 0.0189 0.3079 0.9713
Trypanosoma brucei glucosidase, putative 0.0031 0.0163 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0028 0.0107 0.0393
Echinococcus multilocularis beta mannosidase 0.0066 0.0803 0.0803
Brugia malayi Beta-glucuronidase precursor 0.0091 0.1267 0.4636
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0098 0.1406 0.5147
Leishmania major alpha glucosidase II subunit, putative 0.0031 0.0163 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0107 0.0393
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0163 0.5
Trichomonas vaginalis set domain proteins, putative 0.0194 0.3165 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0031 0.0163 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0024 0.0043 0.0043
Onchocerca volvulus 0.008 0.1078 0.3407
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0041 0.0345 0.1263
Schistosoma mansoni microtubule-associated protein tau 0.0564 1 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0031 0.0163 0.0163
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0023 0.0027 0.0027
Trichomonas vaginalis conserved hypothetical protein 0.0189 0.3079 0.9713
Onchocerca volvulus 0.0194 0.3165 1
Brugia malayi Pre-SET motif family protein 0.017 0.2732 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0043 0.0043
Echinococcus multilocularis microtubule associated protein 2 0.0564 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0024 0.0043 0.0043
Schistosoma mansoni beta-mannosidase 0.0066 0.0803 0.0803
Schistosoma mansoni alpha glucosidase 0.0031 0.0163 0.0163
Schistosoma mansoni alpha-glucosidase 0.012 0.1804 0.1804
Loa Loa (eye worm) hypothetical protein 0.0024 0.0043 0.0159
Echinococcus multilocularis lysosomal alpha glucosidase 0.0139 0.2161 0.2161
Echinococcus multilocularis lysosomal alpha glucosidase 0.0139 0.2161 0.2161
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.017 0.2732 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 30 uM Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay ChEMBL. No reference
IC50 (binding) > 30 uM Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay ChEMBL. No reference
IC50 (binding) > 30 uM Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction after 30 mins by AlphaScreen assay ChEMBL. No reference
IC50 (binding) > 30 uM Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay ChEMBL. No reference
IC50 (binding) > 30 uM Antagonist activity at SFMBT1 (unknown origin) assessed as inhibition of SFMBT1/biotinylated H3K9Me1 peptide interaction after 30 mins by AlphaScreen assay ChEMBL. No reference
IC50 (binding) > 30 uM Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay ChEMBL. No reference
Inhibition (binding) Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction at 30 uM after 30 mins by AlphaScreen assay ChEMBL. No reference
Inhibition (binding) Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction at 30 uM after 30 mins by AlphaScreen assay ChEMBL. No reference
Inhibition (binding) Antagonist activity at SFMBT1 (unknown origin) assessed as inhibition of SFMBT1/biotinylated H3K9Me1 peptide interaction at 30 uM after 30 mins by AlphaScreen assay ChEMBL. No reference
Inhibition (binding) = 3 % Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction at 30 uM after 30 mins by AlphaScreen assay ChEMBL. No reference
Inhibition (binding) = 3 % Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction at 30 uM after 30 mins by AlphaScreen assay ChEMBL. No reference
Inhibition (binding) = 9 % Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction at 30 uM after 30 mins by AlphaScreen assay ChEMBL. No reference

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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