Detailed information for compound 1012584

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.442 | Formula: C21H25N3O2
  • H donors: 1 H acceptors: 1 LogP: 2.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1=NOC(C1)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C21H25N3O2/c25-16-19-14-21(26-22-19)18-6-8-20(9-7-18)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,21,25H,10-16H2
  • InChiKey: JHJRGJMWYNAMQH-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
Brugia malayi Muscleblind-like protein 0.0153 0.6062 0.6045
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0328 0.025
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0094 0.2108
Onchocerca volvulus 0.0068 0.229 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0448 1
Leishmania major hypothetical protein, conserved 0.0026 0.0448 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0448 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0212 0.5
Schistosoma mansoni hypothetical protein 0.0174 0.697 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0079 0.0114
Schistosoma mansoni hypothetical protein 0.007 0.2394 0.3435
Echinococcus granulosus survival motor neuron protein 1 0.0242 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0094 0.0015
Brugia malayi PHD-finger family protein 0.0026 0.0435 0.0392
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0086 0.3105 0.305
Schistosoma mansoni bromodomain containing protein 0.0065 0.2169 0.3113
Loa Loa (eye worm) hypothetical protein 0.0084 0.3001 0.2945
Brugia malayi RNA binding protein 0.0071 0.246 0.2427
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0212 0.4741
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0328 0.047
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0933 0.086
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0212 0.5
Schistosoma mansoni jun-related protein 0.007 0.2394 0.3435
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0328 0.025
Echinococcus granulosus jun protein 0.0086 0.3105 0.305
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.1489 0.1451
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0094 0.2108
Echinococcus granulosus muscleblind protein 0.0153 0.6062 0.6031
Brugia malayi Bromodomain containing protein 0.0077 0.2699 0.2667
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0241 0.0163
Schistosoma mansoni survival motor neuron protein 0.0049 0.1489 0.2136
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0212 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.2008 0.1944
Loa Loa (eye worm) hypothetical protein 0.0026 0.0448 0.0372
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0212 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0094 0.0015
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0079 0.0114
Schistosoma mansoni zinc finger protein 0.002 0.0193 0.0277
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Loa Loa (eye worm) hypothetical protein 0.0153 0.6062 0.6031
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0212 0.0169
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0212 0.3337
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0212 0.0134
Brugia malayi isocitrate dehydrogenase 0.0018 0.0094 0.0051
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.246 0.2427
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0448 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0079 0.0114
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0212 0.0134
Schistosoma mansoni hypothetical protein 0.0021 0.0241 0.0346
Loa Loa (eye worm) TAR-binding protein 0.0071 0.246 0.24
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0094 0.0135
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.4706 0.4664
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0094 0.2108
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0107 0.0028
Loa Loa (eye worm) hypothetical protein 0.0153 0.6062 0.6031
Brugia malayi MH2 domain containing protein 0.0122 0.4706 0.4683
Loa Loa (eye worm) hypothetical protein 0.0039 0.1043 0.0972
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0079 0.0114
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0094 0.0015
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.4706 0.4664
Echinococcus granulosus geminin 0.0174 0.697 0.6946
Brugia malayi hypothetical protein 0.0026 0.0448 0.0406
Loa Loa (eye worm) hypothetical protein 0.0242 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0448 1
Echinococcus multilocularis muscleblind protein 1 0.0153 0.6062 0.6031
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0212 0.3337
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0212 0.5
Echinococcus granulosus tar DNA binding protein 0.0071 0.246 0.24
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0448 1
Schistosoma mansoni ap endonuclease 0.002 0.0212 0.0305
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0094 0.2108
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0212 0.4741
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.2008 0.1944
Loa Loa (eye worm) RNA binding protein 0.0071 0.246 0.24
Loa Loa (eye worm) hypothetical protein 0.0073 0.2506 0.2446
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0212 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0242 1 1
Echinococcus granulosus zinc finger protein 0.002 0.0193 0.0115
Brugia malayi TAR-binding protein 0.0071 0.246 0.2427
Toxoplasma gondii exonuclease III APE 0.002 0.0212 0.3337
Schistosoma mansoni hypothetical protein 0.0049 0.1489 0.2136
Echinococcus multilocularis geminin 0.0174 0.697 0.6946
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.246 0.24
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0448 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0094 0.0015
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Echinococcus multilocularis muscleblind protein 0.0153 0.6062 0.6031
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0212 0.0134
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0212 0.5
Echinococcus multilocularis jun protein 0.0086 0.3105 0.305
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0094 0.0015
Brugia malayi hypothetical protein 0.0068 0.229 0.2256
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0086 0.3105 0.305
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0212 0.5
Echinococcus multilocularis zinc finger protein 0.002 0.0193 0.0115
Loa Loa (eye worm) hypothetical protein 0.0042 0.115 0.1079
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0212 0.4741
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0094 0.0015
Schistosoma mansoni ap endonuclease 0.002 0.0212 0.0305
Echinococcus multilocularis tar DNA binding protein 0.0071 0.246 0.24
Loa Loa (eye worm) hypothetical protein 0.0044 0.1237 0.1166
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0448 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0212 0.4741
Schistosoma mansoni hypothetical protein 0.0174 0.697 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0094 0.0051
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0094 0.0015
Brugia malayi bZIP transcription factor family protein 0.0086 0.3105 0.3075
Brugia malayi Bromodomain containing protein 0.0039 0.104 0.1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0933 0.086
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0094 0.2108

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimicrobial activity against Escherichia coli ChEMBL. 18524421
MIC (functional) = 200 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv ChEMBL. 18524421

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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