Detailed information for compound 1521872

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.186 | Formula: C14H16BrNO2
  • H donors: 0 H acceptors: 2 LogP: 3.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: BrCCCCCCN1c2ccccc2C(=O)C1=O
  • InChi: 1S/C14H16BrNO2/c15-9-5-1-2-6-10-16-12-8-4-3-7-11(12)13(17)14(16)18/h3-4,7-8H,1-2,5-6,9-10H2
  • InChiKey: NLPHFKCUDGGSRD-UHFFFAOYSA-N  

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 granulosus Basic leucine zipper bZIP transcription 0.004 0.3091 0.3091
Schistosoma mansoni hypothetical protein 0.0076 0.7736 1
Entamoeba histolytica hypothetical protein 0.004 0.3091 0.5
Brugia malayi hypothetical protein 0.0073 0.7404 0.6243
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.3091 0.3091
Schistosoma mansoni hypothetical protein 0.004 0.3091 0.3996
Echinococcus granulosus nuclear factor of activated T cells 5 0.0082 0.8512 0.8512
Echinococcus granulosus jun protein 0.0093 1 1
Echinococcus multilocularis jun protein 0.0093 1 1
Schistosoma mansoni jun-related protein 0.0076 0.7736 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0093 1 1
Entamoeba histolytica hypothetical protein 0.004 0.3091 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0093 1 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0082 0.8512 0.8512
Loa Loa (eye worm) hypothetical protein 0.009 0.9669 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.3091 0.3996
Entamoeba histolytica hypothetical protein 0.004 0.3091 0.5
Entamoeba histolytica hypothetical protein 0.004 0.3091 0.5
Onchocerca volvulus 0.0073 0.7404 0.5

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 0 % Cytotoxicity against human A549 cells assessed as cell growth inhibition at 10 uM after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
GI (functional) = 48 % Cytotoxicity against human Hep2 cells assessed as cell growth inhibition at 10 uM after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
GI (functional) = 53 % Cytotoxicity against human A549 cells assessed as cell growth inhibition at 100 uM after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
GI (functional) = 67 % Cytotoxicity against human HCT15 cells assessed as cell growth inhibition at 10 uM after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
GI (functional) = 86 % Cytotoxicity against human Hep2 cells assessed as cell growth inhibition at 100 uM after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
GI (functional) = 93 % Cytotoxicity against human THP1 cells assessed as cell growth inhibition at 100 uM after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
GI (functional) = 94 % Cytotoxicity against human THP1 cells assessed as cell growth inhibition at 10 uM after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
GI (functional) = 95 % Cytotoxicity against human HCT15 cells assessed as cell growth inhibition at 100 uM after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
IC50 (functional) = 11.72 uM Cytotoxicity against human PC3 cells after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
IC50 (functional) = 11.97 uM Cytotoxicity against human HeLa cells after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
IC50 (functional) = 12.38 uM Cytotoxicity against human HCT15 cells after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
IC50 (functional) > 20 uM Antiplasmodial activity against Plasmodium falciparum W2 ChEMBL. 21376591
IC50 (functional) = 26.5 uM Cytotoxicity against human THP1 cells after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
IC50 (functional) > 100 uM Cytotoxicity against human COLO205 cells after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
IC50 (functional) > 100 uM Cytotoxicity against human A549 cells after 48 hrs by sulforhodamine B assay ChEMBL. 21482109
Inhibition (functional) Antitubercular activity against Mycobacterium tuberculosis H37Rv at 10 ug/ml by BACTEC radiometric susceptibility assay ChEMBL. 21376591
Inhibition (functional) Antitubercular activity against Mycobacterium tuberculosis H37Rv at 1 ug/ml by BACTEC radiometric susceptibility assay ChEMBL. 21376591
MIC (functional) = 97.6 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 21376591
MIC (functional) = 108 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv by LORA assay ChEMBL. 21376591

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21482109

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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