Detailed information for compound 431590

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 237.725 | Formula: C13H16ClNO
  • H donors: 1 H acceptors: 1 LogP: 3.55 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1/C=N/C1CCCCC1)Cl
  • InChi: 1S/C13H16ClNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h6-9,12,16H,1-5H2/b15-9+
  • InChiKey: GJFRLXUGHWKJMG-OQLLNIDSSA-N  

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 fructose-bisphosphate aldolase, putative 0.0288 0.3402 1
Echinococcus granulosus para nitrobenzyl esterase 0.0116 0.0767 0.2072
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0077 0.5
Onchocerca volvulus 0.0116 0.0767 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase (NAD+) dependent 0.008 0.0207 0.0131
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0116 0.0767 0.0695
Schistosoma mansoni BC026374 protein (S09 family) 0.0116 0.0767 0.1903
Echinococcus multilocularis Fatty aldehyde dehydrogenase 0.008 0.0207 0.0559
Onchocerca volvulus 0.0116 0.0767 1
Mycobacterium ulcerans aldehyde dehydrogenase (NAD+) dependent 0.008 0.0207 0.0131
Brugia malayi Carboxylesterase family protein 0.0116 0.0767 0.1603
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.008 0.0207 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.0767 0.1603
Echinococcus multilocularis aldehyde dehydrogenase family 3 member B1 0.008 0.0207 0.0559
Brugia malayi hypothetical protein 0.0116 0.0767 0.1603
Loa Loa (eye worm) carboxylesterase 0.0308 0.3701 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.2461 0.2402
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3402 1
Brugia malayi Carboxylesterase family protein 0.0116 0.0767 0.1603
Loa Loa (eye worm) hypothetical protein 0.0308 0.3701 1
Onchocerca volvulus 0.0116 0.0767 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3402 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.1141 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0719 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0116 0.0767 0.0695
Onchocerca volvulus 0.0116 0.0767 1
Brugia malayi Carboxylesterase family protein 0.0308 0.3701 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3402 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3402 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0288 0.3402 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.0767 0.1903
Echinococcus multilocularis acetylcholinesterase 0.0308 0.3701 1
Loa Loa (eye worm) carboxylesterase 0.0116 0.0767 0.1603
Loa Loa (eye worm) hypothetical protein 0.0116 0.0767 0.1603
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.0767 0.1903
Schistosoma mansoni neuroligin 3 (S09 family) 0.0116 0.0767 0.1903
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0116 0.0767 0.1753
Echinococcus granulosus BC026374 protein S09 family 0.0116 0.0767 0.2072
Brugia malayi Carboxylesterase family protein 0.0308 0.3701 1
Loa Loa (eye worm) carboxylesterase 0.0116 0.0767 0.1603
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.008 0.0207 0.5
Schistosoma mansoni gliotactin 0.0116 0.0767 0.1903
Echinococcus granulosus neuroligin 0.0116 0.0767 0.2072
Loa Loa (eye worm) hypothetical protein 0.0116 0.0767 0.1603
Treponema pallidum fructose-bisphosphate aldolase 0.0288 0.3402 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.0767 0.1903
Schistosoma mansoni aldehyde dehydrogenase 0.008 0.0207 0.0357
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0116 0.0767 0.2072
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0308 0.3701 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3402 1
Onchocerca volvulus 0.0116 0.0767 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0767 0.1603
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.1141 0.1072
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3402 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0308 0.3701 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0767 0.1603
Brugia malayi Carboxylesterase family protein 0.0116 0.0767 0.1603
Echinococcus granulosus Fatty aldehyde dehydrogenase 0.008 0.0207 0.0559
Brugia malayi Carboxylesterase family protein 0.0116 0.0767 0.1603
Loa Loa (eye worm) hypothetical protein 0.0308 0.3701 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0077 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.3402 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0116 0.0767 0.2072
Echinococcus multilocularis acetylcholinesterase 0.0308 0.3701 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.3402 1
Echinococcus multilocularis carboxylesterase 5A 0.0308 0.3701 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0767 0.1603
Echinococcus granulosus acetylcholinesterase 0.0308 0.3701 1
Echinococcus multilocularis neuroligin 0.0116 0.0767 0.2072
Echinococcus granulosus acetylcholinesterase 0.0308 0.3701 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3402 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.1141 0.1072
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0116 0.0767 0.2072
Echinococcus granulosus carboxylesterase 5A 0.0308 0.3701 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0077 0.0209
Echinococcus granulosus aldehyde dehydrogenase family 3 member B1 0.008 0.0207 0.0559
Trichomonas vaginalis spcc417.12 protein, putative 0.0116 0.0767 0.1753
Loa Loa (eye worm) hypothetical protein 0.0116 0.0767 0.1603
Schistosoma mansoni acetylcholinesterase 0.0116 0.0767 0.1903
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0077 0.0209
Trypanosoma brucei aldehyde dehydrogenase family, putative 0.008 0.0207 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0116 0.0767 0.2072

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Pseudomonas fluorescens after 24 hrs by MTT colorimetric method ChEMBL. 17194508
MIC (functional) = 25 ug ml-1 Antibacterial activity against Staphylococcus aureus after 24 hrs by MTT colorimetric method ChEMBL. 17194508
MIC (functional) = 48.6 ug ml-1 Antibacterial activity against Escherichia coli after 24 hrs by MTT colorimetric method ChEMBL. 17194508
MIC (functional) = 48.6 ug ml-1 Antibacterial activity against Escherichia coli after 24 hrs by MTT colorimetric method ChEMBL. 17194508
MIC (functional) > 50 ug ml-1 Antibacterial activity against Bacillus subtilis after 24 hrs by MTT colorimetric method ChEMBL. 17194508
MIC (functional) > 50 ug ml-1 Antifungal activity against Aspergillus niger after 48 hrs by MTT colorimetric method ChEMBL. 17194508
MIC (functional) > 50 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by MTT colorimetric method ChEMBL. 17194508
MIC (functional) > 50 ug ml-1 Antifungal activity against Trichophyton rubrum after 48 hrs by MTT colorimetric method ChEMBL. 17194508
MIC (functional) > 50 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by MTT colorimetric method ChEMBL. 17194508

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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