Detailed information for compound 987838

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 219.28 | Formula: C13H17NO2
  • H donors: 1 H acceptors: 1 LogP: 2.25 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1CCC(=NO1)c1ccc(c(c1)C)C
  • InChi: 1S/C13H17NO2/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-15)16-14-13/h3-4,7,12,15H,5-6,8H2,1-2H3
  • InChiKey: GHWSHTCXNMQKCC-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 multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0075 0.0057
Echinococcus multilocularis microtubule associated protein 2 0.0743 0.7767 0.7763
Loa Loa (eye worm) hypothetical protein 0.016 0.1285 0.1269
Loa Loa (eye worm) hypothetical protein 0.016 0.1285 0.1269
Echinococcus granulosus Niemann Pick C1 protein 0.0152 0.1196 0.118
Loa Loa (eye worm) carboxylesterase 0.016 0.1285 0.1269
Brugia malayi Carboxylesterase family protein 0.016 0.1285 0.1269
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0205 0.0205
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0075 0.0075
Echinococcus granulosus family S9 non peptidase ue S09 family 0.016 0.1285 0.1269
Echinococcus multilocularis neuroligin 0.016 0.1285 0.1269
Echinococcus granulosus neuroligin 0.016 0.1285 0.1269
Loa Loa (eye worm) hypothetical protein 0.0944 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0205 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.016 0.1285 0.1285
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0944 1 1
Schistosoma mansoni hypothetical protein 0.0188 0.1596 0.1596
Brugia malayi RNA binding protein 0.013 0.0958 0.0941
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0205 0.0205
Schistosoma mansoni tar DNA-binding protein 0.013 0.0958 0.0958
Onchocerca volvulus 0.016 0.1285 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.016 0.1285 0.1285
Schistosoma mansoni microtubule-associated protein tau 0.0743 0.7767 0.7767
Schistosoma mansoni alpha-glucosidase 0.0155 0.1237 0.1237
Loa Loa (eye worm) RNA binding protein 0.013 0.0958 0.0941
Loa Loa (eye worm) hypothetical protein 0.016 0.1285 0.1269
Brugia malayi Carboxylesterase family protein 0.016 0.1285 0.1269
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0075 0.0057
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0126 0.0108
Schistosoma mansoni tar DNA-binding protein 0.013 0.0958 0.0958
Echinococcus multilocularis tar DNA binding protein 0.013 0.0958 0.0941
Brugia malayi Carboxylesterase family protein 0.016 0.1285 0.1269
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.0958 0.0941
Schistosoma mansoni hypothetical protein 0.0188 0.1596 0.1596
Echinococcus multilocularis expressed conserved protein 0.01 0.0619 0.0602
Schistosoma mansoni acetylcholinesterase 0.016 0.1285 0.1285
Echinococcus multilocularis lysosomal alpha glucosidase 0.018 0.1516 0.15
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0126 0.0108
Onchocerca volvulus 0.016 0.1285 1
Schistosoma mansoni tar DNA-binding protein 0.013 0.0958 0.0958
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0075 0.0075
Schistosoma mansoni tar DNA-binding protein 0.013 0.0958 0.0958
Echinococcus granulosus geminin 0.0188 0.1596 0.1581
Loa Loa (eye worm) hypothetical protein 0.0055 0.0126 0.0108
Echinococcus granulosus expressed conserved protein 0.01 0.0619 0.0602
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.016 0.1285 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0152 0.1196 0.118
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.016 0.1285 0.1269
Loa Loa (eye worm) acetylcholinesterase 1 0.0944 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.016 0.1285 0.1285
Echinococcus granulosus microtubule associated protein 2 0.0743 0.7767 0.7763
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0205 0.0188
Echinococcus granulosus acetylcholinesterase 0.0944 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0503 0.5096 0.5087
Echinococcus granulosus lysosomal alpha glucosidase 0.018 0.1516 0.15
Echinococcus multilocularis geminin 0.0188 0.1596 0.1581
Echinococcus multilocularis acetylcholinesterase 0.0944 1 1
Brugia malayi Carboxylesterase family protein 0.016 0.1285 0.1269
Echinococcus multilocularis BC026374 protein (S09 family) 0.016 0.1285 0.1269
Echinococcus granulosus Niemann Pick C1 protein 0.0106 0.069 0.0673
Loa Loa (eye worm) hypothetical protein 0.0944 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.016 0.1285 1
Loa Loa (eye worm) hypothetical protein 0.016 0.1285 0.1269
Echinococcus granulosus neuropeptide s receptor 0.0503 0.5096 0.5087
Echinococcus multilocularis para nitrobenzyl esterase 0.016 0.1285 0.1269
Mycobacterium ulcerans carboxylesterase, LipT 0.016 0.1285 1
Schistosoma mansoni tar DNA-binding protein 0.013 0.0958 0.0958
Loa Loa (eye worm) hypothetical protein 0.0056 0.0132 0.0114
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.016 0.1285 0.1285
Loa Loa (eye worm) hypothetical protein 0.016 0.1285 0.1269
Brugia malayi TAR-binding protein 0.013 0.0958 0.0941
Brugia malayi Glycosyl hydrolases family 31 protein 0.018 0.1516 0.15
Loa Loa (eye worm) hypothetical protein 0.0106 0.069 0.0673
Loa Loa (eye worm) carboxylesterase 0.0944 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.016 0.1285 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0205 0.0188
Brugia malayi hypothetical protein 0.016 0.1285 0.1269
Echinococcus multilocularis protein dispatched 1 0.0052 0.009 0.0072
Loa Loa (eye worm) TAR-binding protein 0.013 0.0958 0.0941
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.016 0.1285 1
Echinococcus multilocularis neuropeptide s receptor 0.0503 0.5096 0.5087
Echinococcus granulosus tar DNA binding protein 0.013 0.0958 0.0941
Brugia malayi Carboxylesterase family protein 0.0944 1 1
Schistosoma mansoni gliotactin 0.016 0.1285 0.1285
Echinococcus granulosus para nitrobenzyl esterase 0.016 0.1285 0.1269
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0075 0.0057
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0108 0.0709 0.0709
Loa Loa (eye worm) carboxylesterase 0.016 0.1285 0.1269
Echinococcus multilocularis neuropeptide receptor A26 0.0503 0.5096 0.5087
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0126 0.0108
Onchocerca volvulus 0.016 0.1285 1
Loa Loa (eye worm) hypothetical protein 0.016 0.1285 0.1269
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.018 0.1516 0.15
Schistosoma mansoni alpha-glucosidase 0.0155 0.1237 0.1237
Echinococcus granulosus BC026374 protein S09 family 0.016 0.1285 0.1269
Echinococcus multilocularis carboxylesterase 5A 0.0944 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0075 0.0075
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0075 0.0057
Echinococcus granulosus acetylcholinesterase 0.0944 1 1
Echinococcus granulosus carboxylesterase 5A 0.0944 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.018 0.1516 0.15
Brugia malayi RNA recognition motif domain containing protein 0.013 0.0958 0.0941
Onchocerca volvulus 0.016 0.1285 1
Schistosoma mansoni BC026374 protein (S09 family) 0.016 0.1285 0.1285
Onchocerca volvulus 0.016 0.1285 1
Echinococcus multilocularis acetylcholinesterase 0.0944 1 1
Schistosoma mansoni patched 1 0.0045 0.0018 0.0018
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0106 0.069 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0106 0.069 0.0673
Mycobacterium tuberculosis Carboxylesterase LipT 0.016 0.1285 1
Loa Loa (eye worm) hypothetical protein 0.016 0.1285 0.1269
Echinococcus multilocularis Niemann Pick C1 protein 0.0106 0.069 0.0673
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0075 0.0057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0075 0.0057
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0205 0.5

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 13.66 mm Antibacterial activity against Escherichia coli MTCC 443 at 20 ug after 24 hrs by cup diffusion method ChEMBL. 18420309
MIC (functional) = 25 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 after 24 hrs by cup diffusion method ChEMBL. 18420309

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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