Detailed information for compound 1803989

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.515 | Formula: C28H25N3O5
  • H donors: 1 H acceptors: 2 LogP: 3.89 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C1CC(=NN1C(=O)C)c1ccc(cc1)Nc1cc(=O)oc2c1cccc2
  • InChi: 1S/C28H25N3O5/c1-17(32)31-24(19-10-13-26(34-2)27(14-19)35-3)15-22(30-31)18-8-11-20(12-9-18)29-23-16-28(33)36-25-7-5-4-6-21(23)25/h4-14,16,24,29H,15H2,1-3H3
  • InChiKey: VBOXWCDUYIGLTN-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
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0063 0.0629 0.0629
Echinococcus granulosus serine/threonine protein kinase 0.0031 0.02 0.02
Echinococcus granulosus serine threonine protein kinase nrc 0.0031 0.02 0.02
Echinococcus granulosus nervana 2 0.003 0.0189 0.0189
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0662 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0063 0.0629 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0662 0.0662
Entamoeba histolytica protein kinase 2, putative 0.0031 0.02 0.3187
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0009 0.0009
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.016 0.195 0.195
Trichomonas vaginalis AGC family protein kinase 0.0063 0.0629 0.0629
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0009 0.0009
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0504 0.0504
Loa Loa (eye worm) AUR protein kinase 0.0063 0.0629 0.0629
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0662 0.0662
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0009 0.0009
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0063 0.0629 0.0629
Schistosoma mansoni hypothetical protein 0.0017 0.0009 0.0009
Echinococcus multilocularis muscleblind protein 0.016 0.195 0.195
Schistosoma mansoni hypothetical protein 0.0037 0.0275 0.0275
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0504 0.0504
Echinococcus granulosus aurora kinase A 0.0063 0.0629 0.0629
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0063 0.0629 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0031 0.02 0.3187
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0275 0.0275
Echinococcus multilocularis muscleblind protein 1 0.016 0.195 0.195
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0504 0.0504
Trichomonas vaginalis WD repeat domain, putative 0.0755 1 1
Echinococcus granulosus protein will die slowly 0.0755 1 1
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0409 0.0409
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0662 0.5
Entamoeba histolytica protein kinase, putative 0.0063 0.0629 1
Loa Loa (eye worm) AUR protein kinase 0.0063 0.0629 0.0629
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0662 0.0662
Loa Loa (eye worm) hypothetical protein 0.016 0.195 0.195
Schistosoma mansoni hypothetical protein 0.0017 0.0009 0.0009
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0009 0.0009
Loa Loa (eye worm) AUR protein kinase 0.0063 0.0629 0.0629
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0409 0.0409
Entamoeba histolytica protein kinase domain containing protein 0.0063 0.0629 1
Schistosoma mansoni hypothetical protein 0.0017 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0755 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0629 0.0629
Echinococcus granulosus nervana 2 0.003 0.0189 0.0189
Loa Loa (eye worm) WD40 repeat protein 0.0755 1 1
Echinococcus granulosus Glutaredoxin protein 5 0.003 0.0189 0.0189
Trichomonas vaginalis AGC family protein kinase 0.0063 0.0629 0.0629
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0063 0.0629 1
Echinococcus multilocularis rac serine:threonine kinase 0.0031 0.02 0.02
Echinococcus multilocularis aurora kinase A 0.0063 0.0629 0.0629
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0047 0.0409 0.0409
Loa Loa (eye worm) hypothetical protein 0.0037 0.0275 0.0275
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0063 0.0629 1
Echinococcus multilocularis nervana 2 0.003 0.0189 0.0189
Entamoeba histolytica protein kinase , putative 0.0063 0.0629 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.003 0.0189 0.0189
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0009 0.0009
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0031 0.02 0.02
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0409 0.0409
Schistosoma mansoni protein kinase 0.0063 0.0629 0.0629
Schistosoma mansoni serine/threonine-protein kinase 0.0031 0.02 0.02
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0662 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0009 0.0009
Giardia lamblia Aurora kinase 0.0063 0.0629 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0009 0.0009
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0031 0.02 0.02
Entamoeba histolytica protein kinase, putative 0.0047 0.0409 0.6505
Trichomonas vaginalis AGC family protein kinase 0.0063 0.0629 0.0629
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0409 0.0409
Entamoeba histolytica protein kinase, putative 0.0063 0.0629 1
Schistosoma mansoni hypothetical protein 0.0017 0.0009 0.0009
Entamoeba histolytica PH domain containing protein kinase, putative 0.0031 0.02 0.3187
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.003 0.0189 0.0189
Echinococcus granulosus GPCR family 2 0.0017 0.0009 0.0009
Echinococcus granulosus muscleblind protein 0.016 0.195 0.195
Echinococcus multilocularis protein will die slowly 0.0755 1 1
Echinococcus multilocularis Glutaredoxin protein 5 0.003 0.0189 0.0189
Loa Loa (eye worm) AGC/AKT protein kinase 0.0047 0.0409 0.0409
Brugia malayi p70 ribosomal S6 kinase beta 0.0047 0.0409 0.0409
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0409 0.0409
Echinococcus multilocularis GPCR, family 2 0.0017 0.0009 0.0009
Brugia malayi serine/threonine kinase 12 0.0063 0.0629 0.0629
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0662 0.5
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0409 0.0409
Brugia malayi Muscleblind-like protein 0.016 0.195 0.195
Trypanosoma brucei aurora B kinase 0.0063 0.0629 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0063 0.0629 1
Entamoeba histolytica protein kinase, putative 0.0047 0.0409 0.6505
Trypanosoma cruzi aurora B kinase, putative 0.0063 0.0629 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0662 0.5
Entamoeba histolytica protein kinase, putative 0.0047 0.0409 0.6505
Toxoplasma gondii aurora kinase 0.0063 0.0629 0.87
Loa Loa (eye worm) hypothetical protein 0.0054 0.0504 0.0504
Echinococcus multilocularis nervana 2 0.003 0.0189 0.0189
Brugia malayi Protein kinase domain containing protein 0.0047 0.0409 0.0409
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0662 0.0662
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0662 1
Trichomonas vaginalis AGC family protein kinase 0.0063 0.0629 0.0629
Schistosoma mansoni serine/threonine-protein kinase 0.0031 0.02 0.02
Brugia malayi serine/threonine protein kinase 6 0.0063 0.0629 0.0629
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0409 0.0409
Onchocerca volvulus 0.0755 1 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0063 0.0629 0.0629

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 98 % Antituberculosis activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition after 12 to 28 days by L-J MIC method ChEMBL. No reference
IZ (functional) = 21 mm Antimicrobial activity against Escherichia coli MTCC 739 assessed as diameter of growth inhibition zone after 24 hr ChEMBL. No reference
IZ (functional) = 22 mm Antimicrobial activity against Candida albicans MTCC 183 assessed as diameter of growth inhibition zone after 48 hr ChEMBL. No reference
MIC (functional) = 25 ug ml-1 Antimicrobial activity against Candida albicans MTCC 183 assessed as growth inhibition after 48 hr by agar streak dilution method ChEMBL. No reference
MIC (functional) = 25 ug ml-1 Antimicrobial activity against Escherichia coli MTCC 739 assessed as growth inhibition after 24 hr by agar streak dilution method ChEMBL. No reference
MIC (functional) = 100 ug ml-1 Antituberculosis activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition after 12 to 28 days by L-J MIC method 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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