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
Leishmania major hypothetical protein, conserved 0.0026 0.0448 1
Brugia malayi bZIP transcription factor family protein 0.0086 0.3105 0.3075
Schistosoma mansoni hypothetical protein 0.0174 0.697 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0094 0.2108
Loa Loa (eye worm) hypothetical protein 0.0242 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.6062 0.6031
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0448 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3001 0.2945
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0212 0.5
Echinococcus multilocularis jun protein 0.0086 0.3105 0.305
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0212 0.0134
Echinococcus multilocularis zinc finger protein 0.002 0.0193 0.0115
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0212 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0448 1
Brugia malayi PHD-finger family protein 0.0026 0.0435 0.0392
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0079 0.0114
Schistosoma mansoni bromodomain containing protein 0.0065 0.2169 0.3113
Echinococcus granulosus muscleblind protein 0.0153 0.6062 0.6031
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0212 0.3337
Echinococcus multilocularis survival motor neuron protein 1 0.0242 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1043 0.0972
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.246 0.24
Toxoplasma gondii exonuclease III APE 0.002 0.0212 0.3337
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Brugia malayi hypothetical protein 0.0026 0.0448 0.0406
Brugia malayi isocitrate dehydrogenase 0.0018 0.0094 0.0051
Brugia malayi hypothetical protein 0.0068 0.229 0.2256
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0933 0.086
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0094 0.0135
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0448 1
Brugia malayi Muscleblind-like protein 0.0153 0.6062 0.6045
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0212 0.0169
Echinococcus multilocularis muscleblind protein 1 0.0153 0.6062 0.6031
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0107 0.0028
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0212 0.4741
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0448 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.4706 0.4664
Echinococcus granulosus geminin 0.0174 0.697 0.6946
Loa Loa (eye worm) hypothetical protein 0.0044 0.1237 0.1166
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0328 0.047
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0212 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0448 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.6062 0.6031
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0328 0.025
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0094 0.0015
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0212 0.4741
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0212 0.4741
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0079 0.0114
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0212 0.4741
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0448 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.115 0.1079
Echinococcus multilocularis muscleblind protein 0.0153 0.6062 0.6031
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.2008 0.1944
Brugia malayi RNA binding protein 0.0071 0.246 0.2427
Schistosoma mansoni hypothetical protein 0.0174 0.697 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0212 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0094 0.0015
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0212 0.5
Echinococcus granulosus zinc finger protein 0.002 0.0193 0.0115
Echinococcus granulosus survival motor neuron protein 1 0.0242 1 1
Echinococcus granulosus jun protein 0.0086 0.3105 0.305
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0448 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0086 0.3105 0.305
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0094 0.2108
Echinococcus multilocularis tar DNA binding protein 0.0071 0.246 0.24
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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0094 0.0015
Schistosoma mansoni jun-related protein 0.007 0.2394 0.3435
Schistosoma mansoni ap endonuclease 0.002 0.0212 0.0305
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0094 0.0015
Loa Loa (eye worm) hypothetical protein 0.0073 0.2506 0.2446
Schistosoma mansoni hypothetical protein 0.0049 0.1489 0.2136
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0094 0.0015
Brugia malayi MH2 domain containing protein 0.0122 0.4706 0.4683
Echinococcus multilocularis geminin 0.0174 0.697 0.6946
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0086 0.3105 0.305
Brugia malayi Bromodomain containing protein 0.0077 0.2699 0.2667
Onchocerca volvulus 0.0068 0.229 1
Schistosoma mansoni zinc finger protein 0.002 0.0193 0.0277
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0094 0.2108
Loa Loa (eye worm) hypothetical protein 0.0026 0.0448 0.0372
Brugia malayi TAR-binding protein 0.0071 0.246 0.2427
Echinococcus granulosus tar DNA binding protein 0.0071 0.246 0.24
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0212 0.3337
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 hypothetical protein 0.0021 0.0241 0.0346
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.246 0.2427
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) MH2 domain-containing protein 0.0122 0.4706 0.4664
Schistosoma mansoni ap endonuclease 0.002 0.0212 0.0305
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0094 0.2108
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0094 0.0015
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0094 0.0015
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0094 0.2108
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0094 0.0051
Schistosoma mansoni tar DNA-binding protein 0.0071 0.246 0.353
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0212 0.5
Schistosoma mansoni survival motor neuron protein 0.0049 0.1489 0.2136
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0241 0.0163
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0212 0.5
Brugia malayi Bromodomain containing protein 0.0039 0.104 0.1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0212 0.0134
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0328 0.025
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.1489 0.1451
Loa Loa (eye worm) TAR-binding protein 0.0071 0.246 0.24
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0079 0.0114
Schistosoma mansoni hypothetical protein 0.007 0.2394 0.3435

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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