Detailed information for compound 864568

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.526 | Formula: C20H27N5O2S
  • H donors: 1 H acceptors: 4 LogP: 3.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c2nnc(n2c2c(c1=O)scc2)CCCC(=O)NC1CCCCCC1
  • InChi: 1S/C20H27N5O2S/c1-2-24-19(27)18-15(12-13-28-18)25-16(22-23-20(24)25)10-7-11-17(26)21-14-8-5-3-4-6-9-14/h12-14H,2-11H2,1H3,(H,21,26)
  • InChiKey: UZZKYAFXLSCDEA-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 0.0012 0.0031 0.0088
Mycobacterium ulcerans thioesterase 0.0166 0.2668 0.2668
Mycobacterium tuberculosis Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase) 0.0047 0.0639 0.0639
Mycobacterium tuberculosis Hypothetical protein 0.0012 0.0031 0.0031
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.006 0.0863 0.614
Mycobacterium ulcerans glycyl-tRNA synthetase 0.0011 0.0023 0.0023
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0048 0.0643 0.7376
Schistosoma mansoni isoleucine--tRNA ligase 0.006 0.0863 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0017 0.012 0.012
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0075 0.0619
Leishmania major leucyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Plasmodium falciparum valine--tRNA ligase, putative 0.0021 0.0195 0.0988
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0054 0.0748 0.8631
Treponema pallidum valyl-tRNA synthetase 0.0021 0.0195 0.2041
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.006 0.0863 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0031 0.0088
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0183 0.296 0.296
Loa Loa (eye worm) hypothetical protein 0.0013 0.0048 0.0295
Wolbachia endosymbiont of Brugia malayi threonyl-tRNA synthetase 0.0047 0.0639 0.4501
Echinococcus multilocularis leucyl tRNA synthetase 0.0021 0.0195 0.2041
Echinococcus granulosus leucyl tRNA synthetase 0.0021 0.0195 0.2041
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.006 0.0863 1
Chlamydia trachomatis threonine--tRNA ligase 0.0054 0.0748 0.8631
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0013 0.0048 0.0048
Wolbachia endosymbiont of Brugia malayi valyl-tRNA synthetase 0.0021 0.0195 0.1253
Loa Loa (eye worm) threonyl-tRNA synthetase 0.0054 0.0748 0.8631
Brugia malayi valyl-tRNA synthetase family protein 0.0021 0.0195 0.2041
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.006 0.0863 0.4841
Entamoeba histolytica valyl tRNA synthetase, putative 0.0021 0.0195 0.2041
Plasmodium vivax hypothetical protein, conserved 0.0021 0.0195 0.2041
Schistosoma mansoni threonyl-tRNA synthetase 0.0043 0.0561 0.6401
Onchocerca volvulus 0.0017 0.012 0.1202
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0013 0.0048 0.0295
Mycobacterium leprae Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase) 0.0047 0.0639 0.0639
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0113 0.1759 1
Trypanosoma brucei valyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0594 1 1
Trichomonas vaginalis valyl-tRNA synthetase, putative 0.0013 0.0048 0.0295
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0014 0.0068 0.0068
Treponema pallidum leucyl-tRNA synthetase 0.0013 0.0048 0.0295
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0594 1 1
Trichomonas vaginalis threonyl-tRNA synthetase, putative 0.0047 0.0639 0.7331
Echinococcus granulosus Threonyl tRNA synthetase C 0.0054 0.0748 0.8631
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0039 0.0496 0.0496
Treponema pallidum threonyl-tRNA synthetase 0.0047 0.0639 0.7331
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0013 0.0048 0.0295
Echinococcus multilocularis leucyl tRNA synthetase 0.0021 0.0195 0.2041
Trichomonas vaginalis isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative 0.0013 0.0048 0.0295
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.006 0.0863 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0534 0.898 0.898
Leishmania major valyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Plasmodium falciparum leucine--tRNA ligase, putative 0.0021 0.0195 0.0988
Plasmodium vivax isoleucine--tRNA ligase, putative 0.006 0.0863 1
Mycobacterium ulcerans threonyl-tRNA synthetase 0.0047 0.0639 0.0639
Toxoplasma gondii leucyl-tRNA synthetase (LeuRS2) 0.0021 0.0195 0.0172
Giardia lamblia Threonyl-tRNA synthetase 0.0047 0.0639 0.7331
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0013 0.0048 0.0295
Schistosoma mansoni leucyl-tRNA synthetase 0.0021 0.0195 0.2041
Plasmodium falciparum threonine--tRNA ligase 0.0047 0.0639 0.3549
Mycobacterium tuberculosis Probable valyl-tRNA synthase protein ValS (valyl-tRNA synthetase) (valine--tRNA ligase) (valine translase) 0.0021 0.0195 0.0195
Toxoplasma gondii isoleucyl-tRNA synthetase, putative 0.0021 0.0195 0.0172
Loa Loa (eye worm) hypothetical protein 0.0013 0.0048 0.0295
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0017 0.012 0.012
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.006 0.0863 0.0863
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0054 0.0748 0.8631
Mycobacterium ulcerans prolyl-tRNA synthetase 0.0011 0.0023 0.0023
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.006 0.0863 1
Brugia malayi AMP-binding enzyme family protein 0.0017 0.012 0.1146
Chlamydia trachomatis isoleucine--tRNA ligase 0.006 0.0863 1
Chlamydia trachomatis leucine--tRNA ligase 0.0013 0.0048 0.0295
Leishmania major threonyl-tRNA synthetase, putative 0.0054 0.0748 0.8631
Onchocerca volvulus 0.0048 0.0643 1
Entamoeba histolytica valyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0017 0.012 0.012
Trypanosoma brucei threonyl-tRNA synthetase, putative 0.0054 0.0748 0.8631
Toxoplasma gondii valyl-tRNA synthetase 0.0021 0.0195 0.0172
Toxoplasma gondii leucyl-tRNA synthetase 0.0021 0.0195 0.0172
Onchocerca volvulus 0.0017 0.012 0.1202
Brugia malayi isoleucyl-tRNA synthetase family protein 0.006 0.0863 1
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0021 0.0195 0.1253
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0091 0.1391 0.1391
Echinococcus granulosus valyl tRNA synthetase 0.0021 0.0195 0.2041
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0017 0.012 0.012
Onchocerca volvulus 0.0021 0.0195 0.2466
Chlamydia trachomatis methionine--tRNA ligase 0.0013 0.0048 0.0295
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0014 0.0068 0.0068
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0091 0.1391 0.1391
Mycobacterium tuberculosis Possible DNA glycosylase 0.0091 0.1391 0.1391
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.006 0.0863 1
Brugia malayi isoleucyl-tRNA synthetase 0.006 0.0863 1
Schistosoma mansoni valine-tRNA ligase 0.0021 0.0195 0.2041
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.006 0.0863 1
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.006 0.0863 1
Giardia lamblia Valine-tRNA ligase 0.0021 0.0195 0.2041
Echinococcus multilocularis Threonyl tRNA synthetase, C 0.0054 0.0748 0.8631
Leishmania major isoleucyl-tRNA synthetase, putative 0.006 0.0863 1
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0048 0.0643 0.7376
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.006 0.0863 0.0863
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0011 0.0023 0.0023
Giardia lamblia Isoleucyl-tRNA synthetase 0.006 0.0863 1
Schistosoma mansoni methyltransferase-related 0.0012 0.0031 0.0088
Echinococcus granulosus leucyl tRNA synthetase 0.0021 0.0195 0.2041
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.006 0.0863 0.0842
Entamoeba histolytica threonyl-tRNA synthetase, putative 0.0047 0.0639 0.7331
Giardia lamblia Methyltransferase like 2 0.0012 0.0031 0.0088
Toxoplasma gondii tRNA synthetase, putative 0.0021 0.0195 0.0172
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0017 0.012 0.1146
Plasmodium falciparum valine--tRNA ligase, putative 0.0021 0.0195 0.0988
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0017 0.012 0.012
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0091 0.1391 1
Treponema pallidum isoleucyl-tRNA synthetase 0.006 0.0863 1
Chlamydia trachomatis valine--tRNA ligase 0.0021 0.0195 0.2041
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0017 0.012 0.012
Plasmodium vivax threonine--tRNA ligase, putative 0.0047 0.0639 0.7331
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Schistosoma mansoni valine-tRNA ligase 0.0021 0.0195 0.2041
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0013 0.0048 0.0295
Toxoplasma gondii pantoate-beta-alanine ligase 0.0594 1 1
Plasmodium vivax valine--tRNA ligase, putative 0.0021 0.0195 0.2041
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0021 0.0195 0.2041
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0091 0.1391 0.1391
Mycobacterium tuberculosis Conserved protein 0.0012 0.0031 0.0031
Echinococcus multilocularis valyl tRNA synthetase 0.0021 0.0195 0.2041
Loa Loa (eye worm) hypothetical protein 0.0014 0.0075 0.0619
Schistosoma mansoni methionine-tRNA synthetase 0.0013 0.0048 0.0295
Brugia malayi leucyl-tRNA synthetase 0.0021 0.0195 0.2041
Loa Loa (eye worm) hypothetical protein 0.006 0.0863 1
Echinococcus granulosus valyl tRNA synthetase 0.0021 0.0195 0.2041
Brugia malayi Valyl-tRNA synthetase 0.0021 0.0195 0.2041
Brugia malayi Methyltransferase-like protein 4 0.0012 0.0031 0.0088
Loa Loa (eye worm) hypothetical protein 0.0021 0.0195 0.2041
Echinococcus multilocularis valyl tRNA synthetase 0.0021 0.0195 0.2041
Mycobacterium ulcerans valyl-tRNA synthetase 0.0021 0.0195 0.0195
Toxoplasma gondii threonyl-tRNA synthetase family protein 0.0047 0.0639 0.0617
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0091 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0048 0.0643 0.7376
Mycobacterium leprae PROBABLE VALYL-tRNA SYNTHASE PROTEIN VALS (VALYL-tRNA SYNTHETASE) (VALINE--tRNA LIGASE) (VALINE TRANSLASE) ELONGS TO CLASS-I AMI 0.0021 0.0195 0.0195
Brugia malayi threonyl-tRNA synthetase, cytoplasmic 0.0054 0.0748 0.8631
Schistosoma mansoni isoleucine--tRNA ligase 0.006 0.0863 1

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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