Detailed information for compound 170477

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.242 | Formula: C19H24Br2N6
  • H donors: 2 H acceptors: 0 LogP: 5.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=N)N/N=C/c1ccc(cc1)c1cn2c([n+]1C)ccc(c2)C.[Br-].Br
  • InChi: 1S/C19H23N6.2BrH/c1-4-21-19(20)23-22-11-15-6-8-16(9-7-15)17-13-25-12-14(2)5-10-18(25)24(17)3;;/h5-13H,4H2,1-3H3,(H3,20,21,23);2*1H/q+1;;/p-1/b22-11+;;
  • InChiKey: HHOKWHYIGIYGRB-QLVZFOIYSA-M  


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
Loa Loa (eye worm) matrixin family protein 0.2422 0.5868 0.8767
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0165 0.0259 0.5
Schistosoma mansoni dihydroceramide desaturase 0.0114 0.013 0.0363
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0096 0.0087 0.0242
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.133 0.3154 0.4711
Brugia malayi Matrixin family protein 0.1092 0.2562 0.3827
Echinococcus granulosus disintegrin and metalloproteinase 0.0114 0.013 0.013
Brugia malayi Matrixin family protein 0.1092 0.2562 0.3827
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0165 0.0259 0.0722
Loa Loa (eye worm) disintegrin family protein 0.0068 0.0016 0.0024
Brugia malayi hypothetical protein 0.008 0.0046 0.0068
Echinococcus multilocularis carbonic anhydrase II 0.0165 0.0259 0.0259
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0165 0.0259 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4084 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0165 0.0259 0.5
Brugia malayi Matrixin family protein 0.2754 0.6694 1
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.0084 0.0055 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.1076 0.2523 0.704
Leishmania major carbonic anhydrase-like protein 0.0165 0.0259 0.5
Loa Loa (eye worm) hypothetical protein 0.1092 0.2562 0.3827
Echinococcus multilocularis disintegrin and metalloproteinase 0.0114 0.013 0.013
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0165 0.0259 0.0386
Brugia malayi Matrixin family protein 0.1092 0.2562 0.3827
Echinococcus multilocularis adam 17 protease 0.0204 0.0355 0.0355
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.008 0.0046 0.0128
Onchocerca volvulus 0.1503 0.3583 0.2759
Loa Loa (eye worm) matrixin family protein 0.2754 0.6694 1
Onchocerca volvulus Matrilysin homolog 0.2581 0.6264 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.2422 0.5868 0.8931
Loa Loa (eye worm) hypothetical protein 0.133 0.3154 0.4711
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0096 0.0087 0.0087
Brugia malayi Hemopexin family protein 0.1503 0.3583 0.5353
Loa Loa (eye worm) hypothetical protein 0.1251 0.2958 0.4419
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1251 0.2958 0.8255
Echinococcus granulosus adam 0.008 0.0046 0.0046
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.019 0.032 0.032
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0165 0.0259 0.0386
Echinococcus granulosus carbonic anhydrase II 0.0165 0.0259 0.0259
Loa Loa (eye worm) hypothetical protein 0.1092 0.2562 0.3827
Plasmodium vivax hypothetical protein, conserved 0.0084 0.0055 0.5
Loa Loa (eye worm) hypothetical protein 0.0491 0.1068 0.1595
Schistosoma mansoni hypothetical protein 0.1503 0.3583 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.133 0.3154 0.5
Echinococcus granulosus adam 17 protease 0.025 0.0468 0.0468
Toxoplasma gondii hypothetical protein 0.0084 0.0055 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0165 0.0259 0.0386
Mycobacterium leprae PROBABLE HYDROLASE 0.133 0.3154 0.5
Plasmodium vivax transporter, putative 0.0084 0.0055 0.5
Plasmodium falciparum carbonic anhydrase 0.0061 0 0.5
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0096 0.0087 0.013
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0165 0.0259 0.0386
Brugia malayi Matrixin family protein 0.1092 0.2562 0.3827
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0165 0.0259 0.0722
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.019 0.032 0.032
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0096 0.0087 0.0087
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0204 0.0355 0.099
Mycobacterium ulcerans hydrolase 0.133 0.3154 0.5
Brugia malayi Disintegrin family protein 0.0114 0.013 0.0194
Loa Loa (eye worm) matrix metalloproteinase 0.1092 0.2562 0.3827
Echinococcus multilocularis adam 0.008 0.0046 0.0046

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) = 0.4 mg kg-1 Trypanocidal Activity at I.C.E. value 0.67 when administered subcutaneously. ChEMBL. 2296025
CD50 (functional) = 0.4 mg kg-1 Trypanocidal Activity at I.C.E. value 0.67 when administered subcutaneously. ChEMBL. 2296025
CD50 (functional) = 26 mg kg-1 Trypanocidal Activity at I.C.E. value 0.35 when administered perorally. ChEMBL. 2296025
CD50 (functional) = 26 mg kg-1 Trypanocidal Activity at I.C.E. value 0.35 when administered perorally. ChEMBL. 2296025

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.

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