Detailed information for compound 1465294

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.181 | Formula: C12H16BrF3N4
  • H donors: 3 H acceptors: 0 LogP: 1.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC[C@@H]1CNC(=N1)Nc1cccc(c1)C(F)(F)F.Br
  • InChi: 1S/C12H15F3N4.BrH/c13-12(14,15)8-2-1-3-9(6-8)18-11-17-7-10(19-11)4-5-16;/h1-3,6,10H,4-5,7,16H2,(H2,17,18,19);1H/t10-;/m1./s1
  • InChiKey: JDGQCZGGNUSGHN-HNCPQSOCSA-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
Rattus norvegicus Nischarin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133208 All targets in OG5_133208
Brugia malayi hypothetical protein Get druggable targets OG5_133208 All targets in OG5_133208
Echinococcus granulosus nischarin Get druggable targets OG5_133208 All targets in OG5_133208
Echinococcus multilocularis nischarin Get druggable targets OG5_133208 All targets in OG5_133208
Onchocerca volvulus Nischarin homolog Get druggable targets OG5_133208 All targets in OG5_133208

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
Loa Loa (eye worm) hypothetical protein 0.0233 0.356 0.3544
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0233 0.356 0.3544
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0474 0.1273
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0233 0.356 0.3544
Loa Loa (eye worm) hypothetical protein 0.0011 0.0081 0.0056
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0081 0.0056
Trypanosoma cruzi glutaminyl cyclase, putative 0.0233 0.356 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0233 0.356 0.3544
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0515 0.0491
Brugia malayi FXNA 0.0233 0.356 0.3544
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0233 0.356 1
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0025 0.0025
Trypanosoma cruzi glutaminyl cyclase, putative 0.0233 0.356 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0233 0.356 0.1399
Echinococcus multilocularis nischarin 0.017 0.2575 0.2557
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0515 0.0491
Trichomonas vaginalis conserved hypothetical protein 0.0233 0.356 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0515 0.0491
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0571 0.0571
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0081 0.0056
Loa Loa (eye worm) hypothetical protein 0.0034 0.0434 0.041
Leishmania major hypothetical protein, conserved 0.0233 0.356 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0233 0.356 0.3544
Loa Loa (eye worm) hypothetical protein 0.0642 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0515 0.0491
Loa Loa (eye worm) leucyl aminopeptidase 0.0233 0.356 0.3544
Toxoplasma gondii peptidase, M28 family protein 0.0233 0.356 0.5
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0233 0.356 0.356
Onchocerca volvulus Fxna peptidase homolog 0.0233 0.356 0.1399
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0571 0.0571
Schistosoma mansoni Fxna peptidase (M28 family) 0.0233 0.356 0.356
Onchocerca volvulus 0.0233 0.356 0.1399
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0025 0.0025
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0233 0.356 0.356
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0081 0.0056
Trichomonas vaginalis conserved hypothetical protein 0.0233 0.356 1
Leishmania major glutaminyl cyclase, putative 0.0233 0.356 0.5
Echinococcus granulosus nischarin 0.017 0.2575 0.2557
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0081 0.0081
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0081 0.0056
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0642 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0025 0.0025
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0474 0.1273
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0642 1 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.356 0.3544
Onchocerca volvulus Glutaminyl cyclase homolog 0.0642 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0025 0.0025
Trichomonas vaginalis conserved hypothetical protein 0.0233 0.356 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.356 0.3544
Loa Loa (eye worm) hypothetical protein 0.0166 0.2515 0.2497
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0025 0.0025
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0233 0.356 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.0233 0.356 0.5
Brugia malayi hypothetical protein 0.0166 0.2515 0.2497
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0025 0.0025
Mycobacterium tuberculosis Conserved protein 0.0233 0.356 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0233 0.356 0.5
Brugia malayi nicalin 0.0233 0.356 0.3544
Mycobacterium ulcerans hypothetical protein 0.0233 0.356 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0081 0.0056
Brugia malayi leucyl aminopeptidase 0.0233 0.356 0.3544
Schistosoma mansoni nicalin (M28 family) 0.0233 0.356 0.356
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0233 0.356 0.3544
Toxoplasma gondii hypothetical protein 0.0233 0.356 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0081 0.0081
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0642 1 1
Onchocerca volvulus Fxna peptidase homolog 0.0233 0.356 0.1399
Loa Loa (eye worm) hypothetical protein 0.0233 0.356 0.3544

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1249 nM Inhibition of Sprague-Dawley rat imidazoline I1 receptor ChEMBL. 21159515

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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