Detailed information for compound 821001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.541 | Formula: C23H26N4O5S
  • H donors: 1 H acceptors: 6 LogP: 1.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C23H26N4O5S/c1-3-10-33(31,32)25-12-20-15(2)24-11-16-13-26(9-8-17(16)20)21(28)14-27-22(29)18-6-4-5-7-19(18)23(27)30/h4-7,11,25H,3,8-10,12-14H2,1-2H3
  • InChiKey: PLXLPEXUTZKCSI-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0416 0.0416
Schistosoma mansoni cpg binding protein 0.003 0.0125 0.0125
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0023 0.0023
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0012 0.0012
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0071 0.3432
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0071 0.0002
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.2105 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0071 0.0062
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.2105 1 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0015 0.0015
Echinococcus multilocularis dna polymerase eta 0.0044 0.019 0.019
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0071 0.0071
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0023 0.0023
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.026 0.1219 0.1219
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0012 0.0012
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.027 0.027
Schistosoma mansoni DNA polymerase eta 0.0044 0.019 0.019
Schistosoma mansoni cpg binding protein 0.003 0.0125 0.0125
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0015 0.0015
Leishmania major DNA polymerase eta, putative 0.0044 0.019 1
Echinococcus multilocularis cpg binding protein 0.003 0.0125 0.0125
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0043 0.1887
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.2105 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0071 0.4859
Echinococcus granulosus dna polymerase eta 0.0044 0.019 0.019
Onchocerca volvulus 0.026 0.1219 0.1433
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0071 0.3432
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0071 0.0002
Onchocerca volvulus 0.026 0.1219 0.1433
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0069 0.0069
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0043 0.1887
Echinococcus granulosus cpg binding protein 0.003 0.0125 0.0125
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0023 0.0023
Echinococcus granulosus dna polymerase kappa 0.0019 0.0071 0.0071
Schistosoma mansoni cpg binding protein 0.0029 0.0117 0.0117
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0015 0.0015
Giardia lamblia DINP protein human, muc B family 0.0019 0.0071 0.0062
Onchocerca volvulus 0.0029 0.0117 0.0138
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.019 1
Schistosoma mansoni DNA polymerase IV / kappa 0.0006 0.0009 0.0009
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0071 0.0071
Mycobacterium ulcerans tryptophan-rich sensory protein 0.026 0.1219 0.1211
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0071 0.0062
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0069 0.5
Echinococcus granulosus translocator protein 0.026 0.1219 0.1219
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.2105 1 1
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0071 0.0071
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.2105 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0071 0.3432
Trypanosoma brucei unspecified product 0.0019 0.0071 0.3432
Entamoeba histolytica hypothetical protein 0.0035 0.0147 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0071 0.0071
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0071 0.0071
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.2105 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0069 0.0069
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0416 0.0416
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0001 0.0001
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0069 0.006
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0069 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0071 0.0071
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0069 1
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.2105 1 1
Brugia malayi hypothetical protein 0.0105 0.0481 0.0481
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0071 0.0071
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0015 0.0015
Schistosoma mansoni ap endonuclease 0.0018 0.0069 0.0069
Brugia malayi polk-prov protein 0.0006 0.0009 0.0009
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0012 0.0012
Onchocerca volvulus 0.026 0.1219 0.1433
Leishmania major DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0044 0.019 0.019
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1791 0.8506 0.8506
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0071 0.3432
Loa Loa (eye worm) hypothetical protein 0.0006 0.0009 0.0009
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0069 0.3305
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0239 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.2105 1 1
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.026 0.1219 0.1219
Trypanosoma brucei unspecified product 0.0013 0.0043 0.1887
Treponema pallidum phosphoenolpyruvate carboxykinase 0.2105 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0012 0.0012
Brugia malayi TspO/MBR family protein 0.026 0.1219 0.1219
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0012 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.019 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Schistosoma mansoni ap endonuclease 0.0018 0.0069 0.0069
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0069 0.0069
Trichomonas vaginalis helicase, putative 0.0006 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.2105 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.0147 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.2105 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.2105 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0069 0.006
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.2105 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0069 0.0069
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0043 0.1887
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.2105 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.2105 1 0.5
Loa Loa (eye worm) hypothetical protein 0.026 0.1219 0.1219
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0416 0.0416
Entamoeba histolytica hypothetical protein 0.0035 0.0147 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Echinococcus multilocularis translocator protein 0.026 0.1219 0.1219
Entamoeba histolytica hypothetical protein 0.0035 0.0147 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0012 0.0012
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.0416 0.0416
Brugia malayi hypothetical protein 0.0786 0.3722 0.3722
Loa Loa (eye worm) hypothetical protein 0.026 0.1219 0.1219
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.2105 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0069 0.3305
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Loa Loa (eye worm) hypothetical protein 0.026 0.1219 0.1219
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0069 0.4703
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.0416 0.0416
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0117 0.0117
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0071 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0069 0.3305
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.0128 0.5164
Brugia malayi CXXC zinc finger family protein 0.0029 0.0117 0.0117
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0069 0.0069
Toxoplasma gondii exonuclease III APE 0.0018 0.0069 0.2598
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.3432
Onchocerca volvulus 0.026 0.1219 0.1433
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.2105 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0069 0.0069
Trypanosoma brucei unspecified product 0.0013 0.0043 0.1887
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0023 0.0023
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Brugia malayi hypothetical protein 0.0035 0.0147 0.0147
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0069 0.3305
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.019 0.019
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0147 0.0147
Schistosoma mansoni hypothetical protein 0.0035 0.0147 0.0147
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0147 0.0147
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0012 0.0012
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1791 0.8506 0.8506
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0416 0.0416
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0808 0.3824 0.3824
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0416 0.0416
Leishmania major DNA polymerase eta, putative 0.0031 0.0128 0.6568
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.2105 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0012 0.0012
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0147 0.0147
Onchocerca volvulus 0.1791 0.8506 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0416 0.0416
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0015 0.0015
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.11 0.5216 0.5216
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.0128 0.6568
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0416 0.0416

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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