Detailed information for compound 74933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.354 | Formula: C15H14FN3O2S
  • H donors: 1 H acceptors: 2 LogP: 2.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(nccc1OC)CSc1nc2c([nH]1)ccc(c2)F
  • InChi: 1S/C15H14FN3O2S/c1-20-13-5-6-17-12(14(13)21-2)8-22-15-18-10-4-3-9(16)7-11(10)19-15/h3-7H,8H2,1-2H3,(H,18,19)
  • InChiKey: NXWFQCDZSNLVGQ-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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.1426 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.5946 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1426 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1426 0.8252
Brugia malayi beta-lactamase 0.0035 0.1178 0.1921
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.1479 1
Schistosoma mansoni ap endonuclease 0.004 0.1426 0.2326
Onchocerca volvulus 0.0035 0.1178 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.1426 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.1426 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.1426 0.5
Mycobacterium leprae Probable lipase LipE 0.0035 0.1178 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.1178 0.1921
Loa Loa (eye worm) hypothetical protein 0.0035 0.1178 0.1921
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.1426 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.1178 0.1921
Loa Loa (eye worm) hypothetical protein 0.0035 0.1178 0.1921
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.1426 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1178 0.1921
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.1479 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.1479 1
Toxoplasma gondii exonuclease III APE 0.004 0.1426 0.8252
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.1426 0.2398
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.6131 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.1178 0.1921
Brugia malayi beta-lactamase family protein 0.0035 0.1178 0.1921
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.1426 1
Schistosoma mansoni ap endonuclease 0.004 0.1426 0.2326
Loa Loa (eye worm) hypothetical protein 0.0035 0.1178 0.1921
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.6131 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.5265 0.8587
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.1426 0.0282
Onchocerca volvulus 0.0035 0.1178 1
Trichomonas vaginalis ap endonuclease, putative 0.004 0.1426 0.8252
Mycobacterium leprae conserved hypothetical protein 0.0035 0.1178 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.1426 1
Schistosoma mansoni thyroid hormone receptor 0.0131 0.5724 0.9337
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.1426 1
Onchocerca volvulus 0.0035 0.1178 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.1426 0.2326
Schistosoma mansoni hypothetical protein 0.0122 0.5265 0.8587
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.1479 0.2487
Loa Loa (eye worm) hypothetical protein 0.0035 0.1178 0.1921
Loa Loa (eye worm) acetyltransferase 0.014 0.6131 1
Schistosoma mansoni thyroid hormone receptor 0.0131 0.5724 0.9337
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.5265 0.8854
Brugia malayi beta-lactamase family protein 0.0035 0.1178 0.1921
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.1178 0.1921
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.6131 1
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.1426 0.2326
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1178 0.1921
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.1178 0.198
Loa Loa (eye worm) hypothetical protein 0.0035 0.1178 0.1921
Echinococcus multilocularis thyroid hormone receptor alpha 0.0131 0.5724 0.9337
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.1426 0.2326
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.1479 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1178 0.1921
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.1479 1
Trichomonas vaginalis ap endonuclease, putative 0.004 0.1426 0.8252

Activities

Activity type Activity value Assay description Source Reference
Log Ko = 0.44 Lipophilicity (log Ko) ChEMBL. 9599229
MBC (functional) = 4 ug ml-1 Antibacterial activity against Helicobacter pylori strain. ChEMBL. 9599229

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

1 literature reference was collected for this gene.

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