Detailed information for compound 1525550

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 243.301 | Formula: C15H17NO2
  • H donors: 0 H acceptors: 2 LogP: 2.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C=C(C(=O)N1CCCCc1ccccc1)C
  • InChi: 1S/C15H17NO2/c1-12-11-14(17)16(15(12)18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3
  • InChiKey: IJIWCSDLVXSVSD-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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0106 0.0295 0.0288
Toxoplasma gondii exonuclease III APE 0.0022 0.0019 0.0019
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0078 0.0201 0.0201
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0116 0.0329 0.0321
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0019 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.3056 1 1
Schistosoma mansoni ap endonuclease 0.0022 0.0019 0.0019
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0019 0.0011
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0027 0.0027
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0019 0.0011
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0019 0.056
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.009 0.0082
Echinococcus multilocularis dna polymerase eta 0.0044 0.009 0.0082
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0019 0.0011
Echinococcus granulosus fructose 16 bisphosphatase 1 0.3056 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0019 0.0011
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.3056 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0106 0.0295 0.0295
Toxoplasma gondii fructose-bisphospatase II 0.3056 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0027 0.0019
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0019 0.0011
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.009 0.0082
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.1136 0.3685 0.368
Leishmania major DNA polymerase eta, putative 0.0044 0.009 0.0082
Schistosoma mansoni DNA polymerase eta 0.0044 0.009 0.009
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0078 0.0201 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.009 0.0082
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.0329 0.0329
Echinococcus granulosus dna polymerase eta 0.0044 0.009 0.0082
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0019 0.0011
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0019 0.0011
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.1136 0.3685 0.368
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0019 0.056
Toxoplasma gondii fructose-bisphospatase I 0.1136 0.3685 0.3685
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0008 0.0008
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0027 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0106 0.0295 0.0295
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0116 0.0329 0.0321
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.3056 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.3056 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0921 0.2976 0.2971
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0027 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0106 0.0295 0.0288
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0106 0.0295 0.0288
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0019 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.1136 0.3685 0.368
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0027 0.0019
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.1136 0.3685 0.3685
Brugia malayi Melibiase family protein 0.0078 0.0201 0.0193
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.0329 0.0329
Brugia malayi hypothetical protein 0.0025 0.0027 0.0019
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0106 0.0295 0.0295
Trypanosoma brucei fructose-1,6-bisphosphatase 0.3056 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0027 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.0047 0.0039
Leishmania major 0.3056 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0019 1
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.009 0.0082
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.0329 0.0329
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0078 0.0201 0.0201
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0019 0.0011
Loa Loa (eye worm) hypothetical protein 0.0025 0.0027 0.0019
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.3056 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0019 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0019 0.5
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0116 0.0329 0.0321
Loa Loa (eye worm) hypothetical protein 0.0078 0.0201 0.0193
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0027 0.0019
Schistosoma mansoni ap endonuclease 0.0022 0.0019 0.0019
Leishmania major DNA polymerase eta, putative 0.0031 0.0047 0.0039
Leishmania major hypothetical protein, conserved 0.0025 0.0027 0.0019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0106 0.0295 0.0288
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0106 0.0295 0.0288
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0116 0.0329 0.0329
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0019 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.0047 0.0047
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0106 0.0295 0.0288
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0008 0.0008
Toxoplasma gondii melibiase subfamily protein 0.0116 0.0329 0.0329

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) > 10 ug ml-1 Cytotoxicity against human MCF7 cells assessed as cell growth after 2 days by sulforhodamine B assay ChEMBL. 21481593
GI50 (functional) > 10 ug ml-1 Cytotoxicity against human H460 cells assessed as cell growth after 2 days by sulforhodamine B assay ChEMBL. 21481593
GI50 (functional) > 10 ug ml-1 Cytotoxicity against human SF268 cells assessed as cell growth after 2 days by sulforhodamine B assay ChEMBL. 21481593
MFC (functional) = 62.5 ug ml-1 Antifungal activity against Saccharomyces cerevisiae ATCC 9763 ChEMBL. 21481593
MFC (functional) = 62.5 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 32264 ChEMBL. 21481593
MFC (functional) = 125 ug ml-1 Antifungal activity against Candida albicans ATCC 10213 ChEMBL. 21481593
MIC (functional) = 31.25 ug ml-1 Antifungal activity against Saccharomyces cerevisiae ATCC 9763 ChEMBL. 21481593
MIC (functional) = 31.25 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 32264 ChEMBL. 21481593
MIC (functional) = 62.5 ug ml-1 Antifungal activity against Candida albicans ATCC 10213 ChEMBL. 21481593

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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