Detailed information for compound 1067676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.462 | Formula: C20H19N5O3S
  • H donors: 1 H acceptors: 4 LogP: 2.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1nc2c(c1C)N(C)S(=O)(=O)c1c2cccc1)N/N=C/c1ccccc1
  • InChi: 1S/C20H19N5O3S/c1-14-20-19(16-10-6-7-11-17(16)29(27,28)24(20)2)23-25(14)13-18(26)22-21-12-15-8-4-3-5-9-15/h3-12H,13H2,1-2H3,(H,22,26)/b21-12+
  • InChiKey: JKLKGMLYUXPWHT-CIAFOILYSA-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
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0441 0.0441
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.176 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0062 0.1231 0.1231
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.097 0.5275
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.176 0.176
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0441 0.0711
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0062 0.1231 0.1984
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0585 0.0943
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0882 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0441 0.0711
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.0916 0.1222
Brugia malayi mbt repeat family protein 0.0055 0.0986 0.2169
Brugia malayi MH2 domain containing protein 0.0126 0.3293 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0062 0.1231 0.1984
Schistosoma mansoni lipoxygenase 0.0056 0.101 0.101
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0986 0.0986
Echinococcus granulosus histone acetyltransferase MYST2 0.0062 0.1231 0.1984
Schistosoma mansoni inositol monophosphatase 0.0042 0.0585 0.0585
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0216 0.6205 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.176 0.2836
Brugia malayi Cytochrome P450 family protein 0.0053 0.0916 0.1933
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0986 0.1589
Echinococcus granulosus geminin 0.0195 0.5516 0.889
Loa Loa (eye worm) MBCTL1 0.0062 0.1231 0.2387
Echinococcus multilocularis histone acetyltransferase MYST2 0.0062 0.1231 0.1984
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0585 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0986 0.1589
Schistosoma mansoni hypothetical protein 0.0195 0.5516 0.5516
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.176 1
Brugia malayi mbt repeat family protein 0.0055 0.0986 0.2169
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0986 0.1589
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.097 0.5275
Brugia malayi hypothetical protein 0.0038 0.0441 0.032
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.097 0.5275
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.176 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0585 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0441 0.0441
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0882 0.1421
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0038 0.0441 0.2107
Leishmania major hypothetical protein, conserved 0.0054 0.097 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0216 0.6205 1
Brugia malayi hypothetical protein 0.0054 0.097 0.2117
Echinococcus multilocularis geminin 0.0195 0.5516 0.889
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0882 0.1421
Loa Loa (eye worm) hypothetical protein 0.0055 0.0986 0.1479
Brugia malayi Inositol-1 0.0042 0.0585 0.0809
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.097 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.176 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0882 1
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.097 0.5275
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.101 0.1628
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.101 0.1628
Loa Loa (eye worm) hypothetical protein 0.0079 0.176 0.4339
Loa Loa (eye worm) hypothetical protein 0.0062 0.1231 0.2387
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0585 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0986 0.1589
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.176 1
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0986 0.0986
Onchocerca volvulus 0.0055 0.0986 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.3293 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.097 0.1423
Schistosoma mansoni inositol monophosphatase 0.0042 0.0585 0.0585
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0986 0.0986
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.176 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.176 1
Schistosoma mansoni hypothetical protein 0.0195 0.5516 0.5516
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.176 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.176 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0882 0.4744
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0986 0.1479
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0585 0.2969
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0986 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.3293 1
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0585 0.0943
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.097 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.176 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.097 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.176 0.2836
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.176 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0585 0.5
Brugia malayi Probable ClpP-like protease 0.0079 0.176 0.4797
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0062 0.1231 0.3003

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 69 microg/ml Antimicrobial activity against Escherichia coli after 24 hrs by agar dilution technique ChEMBL. 19962218

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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