Detailed information for compound 1049590

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.271 | Formula: C19H19BrN2O
  • H donors: 1 H acceptors: 1 LogP: 4.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccccc1)CNCc1coc(n1)c1ccccc1Br
  • InChi: 1S/C19H19BrN2O/c1-14(15-7-3-2-4-8-15)11-21-12-16-13-23-19(22-16)17-9-5-6-10-18(17)20/h2-10,13-14,21H,11-12H2,1H3
  • InChiKey: VLUUTYPPRFGJDX-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
Leishmania major fatty acid desaturase, putative 0.03 0.09 0.0471
Leishmania major delta-5 fatty acid desaturase 0.0505 0.1796 0.1409
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0301 0.0903 0.0474
Leishmania major delta-12 fatty acid desaturase 0.03 0.09 0.0471
Echinococcus multilocularis snurportin 1 0.0353 0.1131 1
Brugia malayi acyl-CoA desaturase 0.2082 0.8686 1
Trypanosoma cruzi fatty acid desaturase, putative 0.03 0.09 0.0471
Trichomonas vaginalis glucosylceramidase, putative 0.0309 0.0939 1
Leishmania major fatty-acid desaturase, putative 0.2383 1 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.03 0.09 0.8782
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0353 0.1131 0.1199
Brugia malayi Cytochrome P450 family protein 0.0314 0.0962 0.1108
Echinococcus granulosus snurportin 1 0.0353 0.1131 1
Mycobacterium ulcerans hypothetical protein 0.0301 0.0903 0.8843
Echinococcus multilocularis Fatty acid desaturase, type 1 0.03 0.09 0.6611
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.03 0.09 0.0471
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.03 0.09 0.993
Mycobacterium leprae Conserved hypothetical protein 0.0197 0.045 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0309 0.0939 1
Mycobacterium leprae putative cytochrome p450 0.0197 0.045 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2083 0.8689 0.8628
Brugia malayi Cytochrome P450 family protein 0.0689 0.2599 0.2992
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.03 0.09 0.0471
Trichomonas vaginalis glucosylceramidase, putative 0.0309 0.0939 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.03 0.09 0.8782
Mycobacterium ulcerans electron transfer protein FdxB 0.03 0.09 0.8782
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.03 0.09 0.0471
Leishmania major cytochrome p450-like protein 0.0314 0.0962 0.0537
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.03 0.09 1
Leishmania major delta-4 fatty acid desaturase 0.03 0.09 0.0471
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0314 0.0962 1
Schistosoma mansoni fatty acid desaturase 0.0506 0.1799 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0689 0.2599 0.2909
Brugia malayi Cytochrome P450 family protein 0.0197 0.045 0.0518
Trichomonas vaginalis glucosylceramidase, putative 0.0214 0.0523 0.1027
Brugia malayi Fatty acid desaturase family protein 0.03 0.09 0.1036
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0309 0.0939 0.0975
Loa Loa (eye worm) hypothetical protein 0.0205 0.0485 0.0447
Trypanosoma brucei cytochrome P450, putative 0.0314 0.0962 0.0537
Trypanosoma brucei delta-4 fatty acid desaturase 0.03 0.09 0.0471
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0301 0.0903 0.0474
Echinococcus granulosus Fatty acid desaturase type 1 0.03 0.09 0.6611
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.03 0.09 0.0471
Brugia malayi cytochrome P450 0.0197 0.045 0.0518
Mycobacterium tuberculosis Probable conserved membrane protein 0.0301 0.0903 1
Trichomonas vaginalis glucosylceramidase, putative 0.0309 0.0939 1
Onchocerca volvulus 0.2382 0.9997 1
Loa Loa (eye worm) fatty acid desaturase 0.03 0.09 0.093
Trichomonas vaginalis glucosylceramidase, putative 0.0309 0.0939 1
Loa Loa (eye worm) cytochrome P450 0.0197 0.045 0.0406
Trypanosoma cruzi cytochrome P450, putative 0.0314 0.0962 0.0537
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.03 0.09 0.0471
Mycobacterium ulcerans hypothetical protein 0.03 0.09 0.8782
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.03 0.09 0.6611
Leishmania major delta-6 fatty acid desaturase 0.0301 0.0903 0.0474
Brugia malayi Cytochrome P450 family protein 0.0314 0.0962 0.1108
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0309 0.0939 0.1081
Trypanosoma cruzi fatty acid desaturase, putative 0.2383 1 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.03 0.09 0.8782
Onchocerca volvulus 0.2382 0.9997 1
Trypanosoma brucei fatty acid desaturase, putative 0.2383 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2082 0.8686 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.03 0.09 0.6611
Trypanosoma cruzi fatty acid desaturase, putative 0.03 0.09 0.0471
Onchocerca volvulus 0.0506 0.1799 0.1391
Loa Loa (eye worm) acyl-CoA desaturase 0.2082 0.8686 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.03 0.09 0.8782
Loa Loa (eye worm) cytochrome P450 family protein 0.0314 0.0962 0.1003
Loa Loa (eye worm) hypothetical protein 0.0505 0.1796 0.1973
Trypanosoma cruzi fatty acid desaturase, putative 0.2083 0.8689 0.8628
Loa Loa (eye worm) CYP4Cod1 0.0314 0.0962 0.1003
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.03 0.09 0.993
Brugia malayi Delta5 fatty acid desaturase 0.0505 0.1796 0.2068
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.03 0.09 0.0471
Trichomonas vaginalis glucosylceramidase, putative 0.0214 0.0523 0.1027
Trypanosoma cruzi cytochrome P450, putative 0.0314 0.0962 0.0537
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.03 0.09 0.0471
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.03 0.09 0.6611
Brugia malayi Fatty acid desaturase family protein 0.03 0.09 0.1036
Trichomonas vaginalis glucosylceramidase, putative 0.0309 0.0939 1
Schistosoma mansoni hypothetical protein 0.0353 0.1131 0.5046
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.03 0.09 0.0471
Loa Loa (eye worm) fatty acid desaturase 0.03 0.09 0.093
Leishmania major fatty acid desaturase, putative 0.03 0.09 0.0471
Loa Loa (eye worm) cytochrome P450 family protein 0.0314 0.0962 0.1003
Plasmodium falciparum stearoyl-CoA desaturase 0.2082 0.8686 0.5
Loa Loa (eye worm) FAT-3 protein 0.0505 0.1796 0.1973
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.03 0.09 0.0471

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 16 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 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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