Detailed information for compound 1142654

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.155 | Formula: C13H10BrN5O
  • H donors: 2 H acceptors: 4 LogP: 2.3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cnc2c(c1)c(n[nH]2)NC(=O)c1ncccc1C
  • InChi: 1S/C13H10BrN5O/c1-7-3-2-4-15-10(7)13(20)17-12-9-5-8(14)6-16-11(9)18-19-12/h2-6H,1H3,(H2,16,17,18,19,20)
  • InChiKey: IOOILUPNBWNFDK-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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.3975 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1788 0.1788
Schistosoma mansoni tar DNA-binding protein 0.0135 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.099 0.099
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.3498 0.3498
Loa Loa (eye worm) hypothetical protein 0.0039 0.1875 0.1875
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1875 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0039 0.1875 0.1875
Brugia malayi jmjC domain containing protein 0.0062 0.3806 0.3806
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.1875 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1875 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0038 0.1788 0.1788
Echinococcus multilocularis musashi 0.0028 0.099 0.099
Echinococcus granulosus caspase 8 0.0038 0.1788 0.1788
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1787 0.1787
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.3806 0.3806
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1875 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.3975 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1619 0.1619
Echinococcus granulosus lamin 0.0028 0.099 0.099
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.3975 1
Schistosoma mansoni caspase-3 (C14 family) 0.0038 0.1788 0.1788
Schistosoma mansoni tar DNA-binding protein 0.0135 1 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.3851 0.3851
Echinococcus granulosus tar DNA binding protein 0.0135 1 1
Brugia malayi hypothetical protein 0.0038 0.1787 0.1787
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.3806 0.3806
Echinococcus granulosus lamin dm0 0.0028 0.099 0.099
Brugia malayi jmjC domain containing protein 0.0062 0.3806 0.3806
Schistosoma mansoni jumonji domain containing protein 0.0062 0.3806 0.3806
Loa Loa (eye worm) hypothetical protein 0.0036 0.1619 0.1619
Brugia malayi intermediate filament protein 0.0028 0.099 0.099
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0038 0.1788 0.1788
Brugia malayi RNA recognition motif domain containing protein 0.0135 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.3806 0.3806
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.1875 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.6016 0.6016
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.3014 0.3014
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.3975 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.099 0.099
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.3851 0.3851
Schistosoma mansoni intermediate filament proteins 0.0028 0.099 0.099
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0038 0.1788 0.1788
Brugia malayi hypothetical protein 0.0088 0.6016 0.6016
Loa Loa (eye worm) hypothetical protein 0.0028 0.0946 0.0946
Plasmodium vivax metacaspase 1, putative 0.0038 0.1788 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0039 0.1875 0.1875
Schistosoma mansoni lamin 0.0028 0.099 0.099
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0062 0.3851 0.3851
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.1875 0.04
Echinococcus multilocularis lamin 0.0028 0.099 0.099
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1787 0.1787
Schistosoma mansoni lamin 0.0028 0.099 0.099
Echinococcus multilocularis caspase 2 0.0126 0.9199 0.9199
Onchocerca volvulus Cell death protein 3 homolog 0.0126 0.9199 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.3975 0.3975
Echinococcus multilocularis caspase 0.0038 0.1788 0.1788
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1787 0.1787
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.3975 0.3975
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0039 0.1875 0.1875
Schistosoma mansoni hypothetical protein 0.0088 0.6016 0.6016
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.3975 0.3975
Schistosoma mansoni tar DNA-binding protein 0.0135 1 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0088 0.6016 0.6016
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.099 0.099
Brugia malayi TAR-binding protein 0.0135 1 1
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0038 0.1788 0.1788
Brugia malayi Cell death protein 3 precursor 0.0126 0.9199 0.9199
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1875 1
Loa Loa (eye worm) RNA binding protein 0.0135 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.3014 0.3014
Loa Loa (eye worm) hypothetical protein 0.0052 0.3014 0.3014
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0062 0.3851 0.9433
Schistosoma mansoni hypothetical protein 0.0038 0.1787 0.1787
Plasmodium vivax hypothetical protein, conserved 0.0038 0.1788 0.5
Echinococcus multilocularis tar DNA binding protein 0.0135 1 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0039 0.1875 0.1875
Echinococcus granulosus lysine specific demethylase 5A 0.0062 0.3806 0.3806
Echinococcus granulosus intermediate filament protein 0.0028 0.099 0.099
Onchocerca volvulus 0.0088 0.6016 0.6123
Echinococcus granulosus caspase 0.0038 0.1788 0.1788
Echinococcus granulosus caspase 2 0.0126 0.9199 0.9199
Loa Loa (eye worm) hypothetical protein 0.0126 0.9199 0.9199
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0039 0.1875 0.1875
Schistosoma mansoni hypothetical protein 0.0036 0.1619 0.1619
Loa Loa (eye worm) hypothetical protein 0.0028 0.099 0.099
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0039 0.1875 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.3806 0.3806
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.1875 0.1875
Plasmodium falciparum metacaspase-like protein 0.0038 0.1788 0.5
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0039 0.1875 0.1875
Schistosoma mansoni tar DNA-binding protein 0.0135 1 1
Schistosoma mansoni tar DNA-binding protein 0.0135 1 1
Echinococcus granulosus ubiquitin specific protease 41 0.0039 0.1875 0.1875
Echinococcus multilocularis lamin dm0 0.0028 0.099 0.099
Schistosoma mansoni caspase-7 (C14 family) 0.0126 0.9199 0.9199
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.3851 0.3851
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 1 1
Loa Loa (eye worm) TAR-binding protein 0.0135 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.3806 0.3806
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.3975 1
Echinococcus granulosus apoptotic protease activating factor 1 0.0088 0.6016 0.6016
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.3975 0.3975
Echinococcus multilocularis caspase 8 0.0038 0.1788 0.1788
Plasmodium falciparum metacaspase 1 0.0038 0.1788 0.5
Echinococcus multilocularis ubiquitin specific protease 41 0.0039 0.1875 0.1875
Schistosoma mansoni caspase-7 (C14 family) 0.0038 0.1788 0.1788
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.1875 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.3014 0.3014
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.3806 0.3806
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.3975 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 23.02 uM Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay ChEMBL. 20621733
IC50 (functional) > 200 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 20621733
IC50 (functional) > 200 uM Cytotoxicity against human A2780 cells after 48 hrs by MTT assay ChEMBL. 20621733

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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