Detailed information for compound 1097234

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.266 | Formula: C16H21BrN4O4
  • H donors: 4 H acceptors: 3 LogP: 1.46 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1Br)/C=C/C(=O)N[C@@H](C(=O)O)CCCNC(=N)N
  • InChi: 1S/C16H21BrN4O4/c1-25-13-6-4-10(9-11(13)17)5-7-14(22)21-12(15(23)24)3-2-8-20-16(18)19/h4-7,9,12H,2-3,8H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20)/b7-5+/t12-/m1/s1
  • InChiKey: CYWJABQUHPIUCD-HOSRBBHYSA-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
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0498 0.0357
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0482 0.9555
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.1673 0.2999
Echinococcus multilocularis tumor protein p63 0.0402 1 1
Trichomonas vaginalis DNA helicase recq, putative 0.0029 0.0569 0.0803
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0498 0.0357
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0072 0.1673 0.1549
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0498 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0498 0.5
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0234 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0498 0.0517
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0026 0.0498 0.2975
Schistosoma mansoni hypothetical protein 0.0202 0.4939 1
Echinococcus granulosus Aminotransferase class III 0.0026 0.0498 0.0357
Trichomonas vaginalis DNA helicase recq1, putative 0.0029 0.0569 0.0803
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0498 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.3479 0.4896
Echinococcus multilocularis bloom syndrome protein 0.0029 0.0569 0.043
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.1297 0.1692
Echinococcus multilocularis geminin 0.0202 0.4939 0.4864
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0498 0.0357
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0234 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0181 0.4415 1
Brugia malayi hypothetical protein 0.0282 0.6953 1
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.1673 0.3386
Schistosoma mansoni hypothetical protein 0.0057 0.1297 0.2627
Schistosoma mansoni cellular tumor antigen P53 0.0059 0.1334 0.2701
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0181 0.4415 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1334 0.1746
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.1673 0.2999
Entamoeba histolytica recQ family helicase, putative 0.0015 0.0234 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0072 0.1673 0.2999
Schistosoma mansoni survival motor neuron protein 0.0057 0.1297 0.2627
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0181 0.4415 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.6953 1
Giardia lamblia Sgs1 DNA helicase, putative 0.0012 0.0146 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0146 0.0873
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0181 0.4415 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0023 0.0418 0.0846
Mycobacterium ulcerans hypothetical protein 0.0181 0.4415 1
Plasmodium vivax ornithine aminotransferase, putative 0.0026 0.0498 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0146 0.0873
Echinococcus granulosus bloom syndrome protein 0.0029 0.0569 0.043
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0072 0.1673 0.1549
Schistosoma mansoni DNA helicase recq5 0.0012 0.0146 0.0296
Brugia malayi Bloom's syndrome protein homolog 0.0029 0.0569 0.0622
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0072 0.1673 1
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.1673 0.3386
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0498 0.1007
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0498 0.0357
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0181 0.4415 1
Onchocerca volvulus 0.0059 0.1334 1
Schistosoma mansoni hypothetical protein 0.0202 0.4939 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.1673 0.2999
Loa Loa (eye worm) RecQ helicase 0.0029 0.0569 0.0622
Echinococcus granulosus geminin 0.0202 0.4939 0.4864
Echinococcus multilocularis survival motor neuron protein 1 0.0282 0.6953 0.6908
Schistosoma mansoni DNA helicase recq1 0.0012 0.0146 0.0296
Toxoplasma gondii aldehyde dehydrogenase 0.0072 0.1673 1
Echinococcus granulosus survival motor neuron protein 1 0.0282 0.6953 0.6908
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.033 0.1974

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against Escherichia coli ATCC 35218 after 24 hrs by agar diffusion method ChEMBL. 21542602
Activity (functional) Antifungal activity against Candida albicans ATCC 2091 after 24 hrs by agar diffusion method ChEMBL. 21542602

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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