Detailed information for compound 515220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 270.712 | Formula: C12H15ClN2O3
  • H donors: 2 H acceptors: 2 LogP: 1.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCNC(=O)Nc1cccc(c1)CC(=O)OC
  • InChi: 1S/C12H15ClN2O3/c1-18-11(16)8-9-3-2-4-10(7-9)15-12(17)14-6-5-13/h2-4,7H,5-6,8H2,1H3,(H2,14,15,17)
  • InChiKey: CESJUYARGZEUCS-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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0351 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0889 0.4275
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0774 1
Schistosoma mansoni inositol monophosphatase 0.004 0.0889 0.5384
Onchocerca volvulus 0.0066 0.1588 1
Loa Loa (eye worm) inositol-1 0.004 0.0889 0.4408
Brugia malayi Inositol-1 0.004 0.0889 0.4275
Loa Loa (eye worm) hypothetical protein 0.0082 0.2017 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0889 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0351 0.169
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0889 1
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0889 0.4275
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0889 1
Schistosoma mansoni ap endonuclease 0.0021 0.0351 0.2128
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0351 0.169
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0085 0.2079 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0085 0.2079 1
Schistosoma mansoni jun-related protein 0.0069 0.1651 1
Echinococcus granulosus jun protein 0.0085 0.2079 1
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0889 1
Schistosoma mansoni hypothetical protein 0.0069 0.1651 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0889 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0774 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0889 1
Schistosoma mansoni ap endonuclease 0.0021 0.0351 0.2128
Echinococcus multilocularis jun protein 0.0085 0.2079 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0351 0.1742
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0889 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0889 1
Brugia malayi hypothetical protein 0.0066 0.1588 0.7639
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0351 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0351 0.169
Chlamydia trachomatis 2-dehydro-3-deoxyphosphooctonate aldolase 0.0377 1 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0889 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0889 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0889 1
Brugia malayi bZIP transcription factor family protein 0.0085 0.2079 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0351 0.5
Schistosoma mansoni inositol monophosphatase 0.004 0.0889 0.5384
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0351 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 82.7 uM Antiproliferative activity against human HT29 cells after 48 hrs ChEMBL. 17998163
GI50 (functional) = 82.7 uM Antiproliferative activity against human HT29 cells after 48 hrs ChEMBL. 17998163
GI50 (functional) > 100 uM Antiproliferative activity against human M21 cells after 48 hrs ChEMBL. 17998163
GI50 (functional) > 100 uM Antiproliferative activity against human MCF7 cells after 48 hrs ChEMBL. 17998163
GI50 (functional) > 100 uM Antiproliferative activity against human M21 cells after 48 hrs ChEMBL. 17998163
GI50 (functional) > 100 uM Antiproliferative activity against human MCF7 cells after 48 hrs ChEMBL. 17998163

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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