Detailed information for compound 872768

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.426 | Formula: C21H24N2O4
  • H donors: 3 H acceptors: 2 LogP: 1.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)[nH]c(c2CNCc1ccc(cc1)OC(C)C)C(=O)O
  • InChi: 1S/C21H24N2O4/c1-13(2)27-15-6-4-14(5-7-15)11-22-12-18-17-9-8-16(26-3)10-19(17)23-20(18)21(24)25/h4-10,13,22-23H,11-12H2,1-3H3,(H,24,25)
  • InChiKey: JPDBAHAULLSJDD-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
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0176 0.1866 0.4156
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0176 0.1866 0.1802
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0139 0.1401 0.339
Schistosoma mansoni valine-tRNA ligase 0.0062 0.0455 0.0971
Echinococcus granulosus tar DNA binding protein 0.0064 0.0471 0.1009
Echinococcus multilocularis geminin 0.0344 0.3955 0.3908
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0062 0.0455 0.1932
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0176 0.1866 0.3684
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0176 0.1866 0.6941
Leishmania major leucyl-tRNA synthetase, putative 0.0062 0.0455 0.2435
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0371 0.4287 1
Brugia malayi beta-NAC-like protein 0.0035 0.0116 0.0433
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0176 0.1866 0.6941
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0032 0.0078 0.0417
Loa Loa (eye worm) hypothetical protein 0.0051 0.0314 0.1167
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0116 0.0624
Brugia malayi leucyl-tRNA synthetase 0.0062 0.0455 0.169
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0032 0.0078 0.0154
Entamoeba histolytica valyl-tRNA synthetase, putative 0.0062 0.0455 0.1932
Schistosoma mansoni hypothetical protein 0.0035 0.0113 0.009
Treponema pallidum valyl-tRNA synthetase 0.0062 0.0455 0.18
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0176 0.1866 0.3687
Loa Loa (eye worm) hypothetical protein 0.0139 0.1401 0.5209
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0371 0.4287 1
Onchocerca volvulus 0.0062 0.0455 0.2125
Leishmania major valyl-tRNA synthetase, putative 0.0062 0.0455 0.2435
Toxoplasma gondii leucyl-tRNA synthetase 0.0062 0.0455 0.2435
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0371 0.4287 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0471 0.1015
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0116 0.0624
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0314 0.1167
Echinococcus granulosus tumor protein p63 0.0346 0.398 1
Echinococcus granulosus valyl tRNA synthetase 0.0062 0.0455 0.0965
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0371 0.4287 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0314 0.1167
Echinococcus multilocularis leucyl tRNA synthetase 0.0062 0.0455 0.038
Loa Loa (eye worm) ICD-1 protein 0.0035 0.0116 0.0433
Toxoplasma gondii isoleucyl-tRNA synthetase, putative 0.0062 0.0455 0.2435
Schistosoma mansoni survival motor neuron protein 0.0049 0.0293 0.0555
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0137 0.0153
Echinococcus granulosus survival motor neuron protein 1 0.0242 0.2689 0.6692
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0078 0.0417
Leishmania major basic transcription factor 3a, putative 0.0035 0.0116 0.0624
Plasmodium falciparum valine--tRNA ligase, putative 0.0062 0.0455 0.0898
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.1199 0.4458
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0371 0.4287 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.0176 0.1866 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.0471 0.1753
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0078 0.0417
Brugia malayi MH2 domain containing protein 0.0122 0.1199 0.4458
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0538
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0471 0.1015
Loa Loa (eye worm) hypothetical protein 0.0062 0.0455 0.169
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0433 0.5062 1
Schistosoma mansoni valine-tRNA ligase 0.0062 0.0455 0.0971
Entamoeba histolytica valyl tRNA synthetase, putative 0.0062 0.0455 0.1932
Brugia malayi hypothetical protein 0.0037 0.0137 0.051
Schistosoma mansoni isoleucine--tRNA ligase 0.0176 0.1866 0.4613
Toxoplasma gondii leucyl-tRNA synthetase (LeuRS2) 0.0062 0.0455 0.2435
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0139 0.1401 0.1333
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0176 0.1866 0.4583
Echinococcus granulosus leucyl tRNA synthetase 0.0062 0.0455 0.0965
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0062 0.0455 0.2435
Treponema pallidum isoleucyl-tRNA synthetase 0.0176 0.1866 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0137 0.0152
Brugia malayi isocitrate dehydrogenase 0.0032 0.0078 0.029
Entamoeba histolytica hypothetical protein 0.0037 0.0137 0.0118
Loa Loa (eye worm) isocitrate dehydrogenase 0.0032 0.0078 0.029
Chlamydia trachomatis valine--tRNA ligase 0.0062 0.0455 0.18
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0078 0.0417
Entamoeba histolytica hypothetical protein 0.0037 0.0137 0.0118
Schistosoma mansoni hypothetical protein 0.0344 0.3955 1
Onchocerca volvulus 0.0049 0.0293 0.1018
Brugia malayi TAR-binding protein 0.0064 0.0471 0.1753
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0471 0.1015
Schistosoma mansoni leucyl-tRNA synthetase 0.0062 0.0455 0.0971
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0176 0.1866 1
Chlamydia trachomatis isoleucine--tRNA ligase 0.0176 0.1866 1
Echinococcus multilocularis tumor protein p63 0.0346 0.398 0.3933
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0078 0.0417
Entamoeba histolytica hypothetical protein 0.0037 0.0137 0.0118
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0037 0.0145 0.0775
Echinococcus multilocularis valyl tRNA synthetase 0.0062 0.0455 0.038
Brugia malayi hypothetical protein 0.0155 0.1602 0.5959
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0062 0.0455 0.1932
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0037 0.0145 0.0171
Onchocerca volvulus 0.0155 0.1602 1
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0176 0.1866 1
Mycobacterium tuberculosis Probable valyl-tRNA synthase protein ValS (valyl-tRNA synthetase) (valine--tRNA ligase) (valine translase) 0.0062 0.0455 0.0895
Echinococcus granulosus geminin 0.0344 0.3955 0.9937
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0062 0.0455 0.1932
Schistosoma mansoni transcription factor btf3 0.0035 0.0116 0.01
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0062 0.0455 0.2435
Loa Loa (eye worm) hypothetical protein 0.0242 0.2689 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0471 0.1015
Echinococcus multilocularis transcription factor btf3 0.0035 0.0116 0.0039
Mycobacterium tuberculosis Possible DNA glycosylase 0.0371 0.4287 1
Trichomonas vaginalis isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative 0.0037 0.0145 0.0162
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0176 0.1866 1
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0176 0.1866 1
Echinococcus multilocularis leucyl tRNA synthetase 0.0062 0.0455 0.038
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0137 0.006
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0037 0.0145 0.0162
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0032 0.0078 0.0417
Schistosoma mansoni isoleucine--tRNA ligase 0.0176 0.1866 0.4613
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0471 0.1753
Brugia malayi Isocitrate dehydrogenase 0.0032 0.0078 0.029
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0471 0.0397
Echinococcus multilocularis valyl tRNA synthetase 0.0062 0.0455 0.038
Schistosoma mansoni hypothetical protein 0.0049 0.0293 0.0555
Brugia malayi RNA binding protein 0.0064 0.0471 0.1753
Giardia lamblia Isoleucyl-tRNA synthetase 0.0176 0.1866 1
Echinococcus granulosus valyl tRNA synthetase 0.0062 0.0455 0.0965
Schistosoma mansoni hypothetical protein 0.0037 0.0137 0.0153
Schistosoma mansoni methionine-tRNA synthetase 0.0037 0.0145 0.0172
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0032 0.0078 0.0417
Onchocerca volvulus 0.0139 0.1401 0.8617
Brugia malayi hypothetical protein 0.0242 0.2689 1
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0176 0.1866 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0471 0.1753
Echinococcus granulosus leucyl tRNA synthetase 0.0062 0.0455 0.0965
Loa Loa (eye worm) hypothetical protein 0.0155 0.1602 0.5959
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0176 0.1866 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0471 0.1015
Plasmodium falciparum basic transcription factor 3b, putative 0.0035 0.0116 0.023
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.1199 0.4458
Trichomonas vaginalis valyl-tRNA synthetase, putative 0.0037 0.0145 0.0162
Echinococcus granulosus transcription factor btf3 0.0035 0.0116 0.0099
Loa Loa (eye worm) hypothetical protein 0.0176 0.1866 0.6941
Toxoplasma gondii valyl-tRNA synthetase 0.0062 0.0455 0.2435
Trypanosoma brucei valyl-tRNA synthetase, putative 0.0062 0.0455 0.2435
Mycobacterium ulcerans valyl-tRNA synthetase 0.0062 0.0455 0.0748
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0113 0.042
Plasmodium falciparum valine--tRNA ligase, putative 0.0062 0.0455 0.0898
Brugia malayi isoleucyl-tRNA synthetase 0.0176 0.1866 0.6941
Toxoplasma gondii tRNA synthetase, putative 0.0062 0.0455 0.2435
Entamoeba histolytica hypothetical protein 0.0037 0.0137 0.0118
Echinococcus multilocularis survival motor neuron protein 1 0.0242 0.2689 0.2632
Loa Loa (eye worm) hypothetical protein 0.0051 0.0309 0.1148
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0062 0.0455 0.2435
Brugia malayi valyl-tRNA synthetase family protein 0.0062 0.0455 0.169
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0037 0.0145 0.0067
Onchocerca volvulus 0.0051 0.0309 0.1125
Loa Loa (eye worm) hypothetical protein 0.0035 0.0113 0.042
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0314 0.1167
Plasmodium vivax basic transcription factor 3b, putative 0.0035 0.0116 0.0624
Toxoplasma gondii NAC domain-containing protein 0.0035 0.0116 0.0624
Plasmodium vivax hypothetical protein, conserved 0.0062 0.0455 0.2435
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0293 0.109
Schistosoma mansoni hypothetical protein 0.0344 0.3955 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0471 0.1753
Brugia malayi Valyl-tRNA synthetase 0.0062 0.0455 0.169
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0176 0.1866 0.3684
Plasmodium vivax valine--tRNA ligase, putative 0.0062 0.0455 0.2435
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0078 0.0417
Loa Loa (eye worm) hypothetical protein 0.0037 0.0145 0.0538
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0309 0.0595
Plasmodium falciparum leucine--tRNA ligase, putative 0.0062 0.0455 0.0898
Trypanosoma brucei transcription factor BTF3, putative 0.0035 0.0116 0.0624
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0114 0.1091 0.2407

Activities

No activities found for this compound.

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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