Detailed information for compound 109732

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 247.29 | Formula: C14H17NO3
  • H donors: 2 H acceptors: 3 LogP: 1.94 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCCC1)/C=C/c1ccc(c(c1)O)O
  • InChi: 1S/C14H17NO3/c16-12-6-4-11(10-13(12)17)5-7-14(18)15-8-2-1-3-9-15/h4-7,10,16-17H,1-3,8-9H2/b7-5+
  • InChiKey: NNOHDHJYCUETHO-FNORWQNLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 ATP synthase F0 subunit 6 0.0213 0.8388 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.061 0.5
Mycobacterium leprae PROBABLE ATP SYNTHASE A CHAIN ATPB (PROTEIN 6) 0.0213 0.8388 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0963 0.0845
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0009 0.017 0.0002
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0071 0.2642 0.2817
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0223 0.8762 1
Loa Loa (eye worm) acetyltransferase 0.0155 0.6041 0.6806
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.1085 0.6637
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.061 0.1528
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.0963 0.0884
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.2642 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.2642 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.061 0.3728
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.1445 0.1754
Trypanosoma brucei cytochrome P450, putative 0.0029 0.0963 0.3
Schistosoma mansoni ap endonuclease 0.002 0.061 0.045
Schistosoma mansoni ap endonuclease 0.002 0.061 0.045
Brugia malayi Pre-SET motif family protein 0.0223 0.8762 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.1085 0.1229
Echinococcus granulosus transcription factor Dp 1 0.0041 0.1445 0.1754
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.061 0.1528
Trichomonas vaginalis ap endonuclease, putative 0.002 0.061 0.0449
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.061 0.1528
Trichomonas vaginalis MYB, putative 0.0009 0.017 0.0002
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.061 0.3349
Echinococcus granulosus geminin 0.0181 0.7097 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 0.2642 0.3501
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0155 0.6041 0.7118
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.1635 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.061 0.0535
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0963 0.3
Mycobacterium ulcerans F0F1 ATP synthase subunit A 0.0213 0.8388 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.1635 0.1492
Loa Loa (eye worm) CYP4Cod1 0.0029 0.0963 0.0845
Mycobacterium tuberculosis Probable ATP synthase a chain AtpB (protein 6) 0.0213 0.8388 1
Brugia malayi acetyltransferase, GNAT family protein 0.0155 0.6041 0.6806
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.1085 0.1034
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.1482 0.5311
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.1085 0.1229
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 0.2642 0.2946
Brugia malayi Pre-SET motif family protein 0.0032 0.1085 0.0989
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.061 0.045
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.061 0.045
Loa Loa (eye worm) hypothetical protein 0.0032 0.1085 0.0989
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0009 0.017 0.0002
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.1635 0.1492
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 0.2642 1
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0963 0.3
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.1038 0.116
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.1635 1
Schistosoma mansoni hypothetical protein 0.0181 0.7097 0.8414
Loa Loa (eye worm) hypothetical protein 0.0018 0.052 0.0325
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.2642 1
Schistosoma mansoni hypothetical protein 0.0181 0.7097 0.8414
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0963 0.0845
Leishmania major cytochrome p450-like protein 0.0029 0.0963 0.3
Echinococcus multilocularis geminin 0.0181 0.7097 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 0.2642 0.2817
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.1635 0.2031
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.061 0.0535
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 0.2642 1
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0009 0.017 0.1041
Trichomonas vaginalis ap endonuclease, putative 0.002 0.061 0.0449
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.1085 0.1034
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.1635 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0151 0.5866 0.8205
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.1085 0.1229
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.061 0.043
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.1085 0.1034
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit A 0.0213 0.8388 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.061 0.1528
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.1482 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0155 0.6041 0.846
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.061 0.043
Toxoplasma gondii exonuclease III APE 0.002 0.061 0.3728
Trichomonas vaginalis set domain proteins, putative 0.0253 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0011 0.0243 0.1486
Brugia malayi Cytochrome P450 family protein 0.0029 0.0963 0.0845
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.1085 0.1034
Plasmodium vivax SET domain protein, putative 0.0032 0.1085 0.6637
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0963 0.0845
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.061 0.1783
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.1482 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 0.2642 0.3501

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.6 uM Evaluated for the antioxidant property by measuring the inhibition of microsomal lipid peroxidation ChEMBL. 11206462

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.