Detailed information for compound 1172676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.417 | Formula: C17H20N2O3S
  • H donors: 2 H acceptors: 3 LogP: 2.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)CCCCCC/N=C\1/C(=C(C1=O)O)S
  • InChi: 1S/C17H20N2O3S/c20-13(19-12-8-4-3-5-9-12)10-6-1-2-7-11-18-14-15(21)16(22)17(14)23/h3-5,8-9,22-23H,1-2,6-7,10-11H2,(H,19,20)/b18-14+
  • InChiKey: VQRFOKYVTRCRQJ-NBVRZTHBSA-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
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0315 0.4046
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Schistosoma mansoni heat shock protein 0.0033 0.078 0.1033
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0511 0.655
Trypanosoma cruzi Heat shock protein 83, putative 0.0033 0.078 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0315 0.0315
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1543 0.2044
Schistosoma mansoni hypothetical protein 0.0191 0.7178 0.9514
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.078 1
Brugia malayi RNA recognition motif domain containing protein 0.02 0.7545 0.7545
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Entamoeba histolytica heat shock protein 90, putative 0.0033 0.078 1
Echinococcus granulosus geminin 0.0191 0.7178 0.7178
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0315 0.0315
Echinococcus multilocularis endoplasmin 0.0026 0.0511 0.0511
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1543 0.1543
Entamoeba histolytica heat shock protein 90, putative 0.0033 0.078 1
Mycobacterium ulcerans heat shock protein 90 0.0026 0.0511 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1543 0.2044
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0315 0.4046
Schistosoma mansoni tar DNA-binding protein 0.02 0.7545 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0315 0.0315
Echinococcus multilocularis heat shock protein 0.0033 0.078 0.078
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0315 0.4046
Schistosoma mansoni tar DNA-binding protein 0.02 0.7545 1
Trypanosoma brucei heat shock protein, putative 0.0033 0.078 1
Brugia malayi heat shock protein 90 0.0033 0.078 0.078
Trichomonas vaginalis endoplasmin, putative 0.002 0.0269 0.345
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Toxoplasma gondii heat shock protein 90, putative 0.0033 0.078 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1543 0.1543
Plasmodium vivax endoplasmin, putative 0.0033 0.078 1
Echinococcus granulosus tar DNA binding protein 0.02 0.7545 0.7545
Echinococcus multilocularis tar DNA binding protein 0.02 0.7545 0.7545
Trypanosoma cruzi heat shock protein 90, putative 0.0026 0.0511 0.655
Schistosoma mansoni hypothetical protein 0.0191 0.7178 0.9514
Plasmodium falciparum endoplasmin, putative 0.002 0.0269 0.345
Echinococcus granulosus heat shock protein 0.0033 0.078 0.078
Echinococcus granulosus survival motor neuron protein 1 0.0261 1 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0026 0.0511 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0315 0.4046
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0315 0.4046
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Trypanosoma brucei heat shock protein, putative 0.0033 0.078 1
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0511 0.655
Trichomonas vaginalis heat shock protein, putative 0.002 0.0269 0.345
Toxoplasma gondii heat shock protein HSP90 0.0033 0.078 1
Onchocerca volvulus Huntingtin homolog 0.0123 0.4438 1
Echinococcus multilocularis survival motor neuron protein 1 0.0261 1 1
Schistosoma mansoni endoplasmin 0.0033 0.078 0.1033
Treponema pallidum heat shock protein 90 0.0026 0.0511 1
Plasmodium vivax heat shock protein 86, putative 0.0033 0.078 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0026 0.0511 0.0511
Brugia malayi hypothetical protein 0.0123 0.4438 0.4438
Trypanosoma cruzi heat shock protein 85, putative 0.0026 0.0511 0.655
Trypanosoma brucei heat shock protein, putative 0.0033 0.078 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.4438 0.4438
Schistosoma mansoni survival motor neuron protein 0.0053 0.1609 0.2132
Trypanosoma brucei heat shock protein, putative 0.0033 0.078 1
Schistosoma mansoni tar DNA-binding protein 0.02 0.7545 1
Echinococcus multilocularis heat shock protein 90 0.0026 0.0511 0.0511
Echinococcus granulosus heat shock protein 90 0.0033 0.078 0.078
Trypanosoma brucei Heat shock protein 83, putative 0.0033 0.078 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1543 0.1543
Schistosoma mansoni tar DNA-binding protein 0.02 0.7545 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0026 0.0511 1
Echinococcus multilocularis heat shock protein 90 0.0033 0.078 0.078
Trypanosoma cruzi heat shock protein 90, putative 0.0033 0.078 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0033 0.078 1
Loa Loa (eye worm) TAR-binding protein 0.02 0.7545 0.7545
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Brugia malayi TAR-binding protein 0.02 0.7545 0.7545
Onchocerca volvulus Huntingtin homolog 0.0123 0.4438 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0315 0.4046
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1543 0.1543
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1543 0.1543
Toxoplasma gondii exonuclease III APE 0.0021 0.0315 0.4046
Trypanosoma brucei heat shock protein, putative 0.0033 0.078 1
Schistosoma mansoni tar DNA-binding protein 0.02 0.7545 1
Schistosoma mansoni hypothetical protein 0.0053 0.1609 0.2132
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0315 0.0315
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0026 0.0511 1
Trypanosoma brucei heat shock protein 90, putative 0.0033 0.078 1
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.078 1
Schistosoma mansoni endoplasmin 0.0033 0.078 0.1033
Loa Loa (eye worm) heat shock protein 90 0.0033 0.078 0.078
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0315 0.4046
Brugia malayi Endoplasmin precursor 0.0033 0.078 0.078
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Trypanosoma brucei heat shock protein, putative 0.0033 0.078 1
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0511 0.655
Loa Loa (eye worm) hypothetical protein 0.0123 0.4438 0.4438
Echinococcus granulosus heat shock protein 90 0.0026 0.0511 0.0511
Giardia lamblia Grp94/Hsp90 0.0026 0.0511 0.4205
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0315 0.4046
Trypanosoma brucei heat shock protein, putative 0.0033 0.078 1
Schistosoma mansoni heat shock protein 0.0033 0.078 0.1033
Giardia lamblia Heat shock protein HSP 90-alpha 0.0026 0.0511 0.4205
Trichomonas vaginalis heat shock protein, putative 0.0033 0.078 1
Schistosoma mansoni ap endonuclease 0.0021 0.0315 0.0418
Loa Loa (eye worm) endoplasmin 0.0033 0.078 0.078
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.02 0.7545 0.7545
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.078 1
Trypanosoma brucei heat shock protein, putative 0.0033 0.078 1
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Trypanosoma cruzi heat shock protein 90, putative 0.0019 0.0238 0.3058
Loa Loa (eye worm) RNA binding protein 0.02 0.7545 0.7545
Plasmodium falciparum heat shock protein 90 0.0033 0.078 1
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0315 0.4046
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.1609 0.1609
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1543 0.2044
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0026 0.0511 0.655
Onchocerca volvulus 0.0053 0.1609 0.3625
Trypanosoma brucei heat shock protein 90, putative 0.0033 0.078 1
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Leishmania major heat shock protein 83-1 0.0033 0.078 1
Echinococcus multilocularis geminin 0.0191 0.7178 0.7178
Echinococcus granulosus endoplasmin 0.0026 0.0511 0.0511
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1543 0.1543
Schistosoma mansoni ap endonuclease 0.0021 0.0315 0.0418
Brugia malayi RNA binding protein 0.02 0.7545 0.7545

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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