Detailed information for compound 1697911

Basic information

Technical information
  • TDR Targets ID: 1697911
  • Name: 1-(azepan-1-yl)-2-(4-nitrophenyl)propan-1-one
  • MW: 276.331 | Formula: C15H20N2O3
  • H donors: 0 H acceptors: 3 LogP: 2.92 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)N1CCCCCC1)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C15H20N2O3/c1-12(13-6-8-14(9-7-13)17(19)20)15(18)16-10-4-2-3-5-11-16/h6-9,12H,2-5,10-11H2,1H3
  • InChiKey: SWSILUNMROCEHX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(1-azepanyl)-2-(4-nitrophenyl)propan-1-one
  • 1-[2-(4-nitrophenyl)propanoyl]azepane
  • MLS000663653
  • SMR000292942

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Brugia malayi RNA, U transporter 1 0.0081 0.1714 0.1714
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0397 1 1
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0397 1 1
Brugia malayi hypothetical protein 0.002 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.004 0.0631 0.0631
Entamoeba histolytica acyl-CoA synthetase, putative 0.0053 0.0983 0.0983
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Entamoeba histolytica aldose reductase, putative 0.0397 1 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0338 0.0338
Loa Loa (eye worm) hypothetical protein 0.003 0.0389 0.0389
Echinococcus granulosus voltage gated potassium channel subunit 0.0397 1 1
Mycobacterium tuberculosis Conserved protein 0.0397 1 1
Echinococcus granulosus geminin 0.0344 0.8614 0.8614
Trichomonas vaginalis conserved hypothetical protein 0.0397 1 1
Echinococcus granulosus hypothetical protein 0.0397 1 1
Brugia malayi NADH-dependent xylose reductase 0.0397 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0053 0.0983 0.0983
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0389 0.0389
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0934 0.0934
Loa Loa (eye worm) hypothetical protein 0.0028 0.0338 0.0338
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.2943 0.2943
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Schistosoma mansoni pol-related 0.0397 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0197 0.0197
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0022 0.0022
Echinococcus granulosus snurportin 1 0.0304 0.756 0.756
Loa Loa (eye worm) hypothetical protein 0.0053 0.0983 0.0983
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0053 0.0983 0.0983
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0053 0.0983 0.0983
Schistosoma mansoni hypothetical protein 0.0344 0.8614 0.8614
Echinococcus granulosus aldo keto reductase 0.0397 1 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2943 0.2943
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Toxoplasma gondii aldo-keto reductase 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0022 0.0022
Giardia lamblia Aldose reductase 0.0397 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Entamoeba histolytica hypothetical protein 0.0023 0.0197 0.0197
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Schistosoma mansoni hypothetical protein 0.0016 0.0022 0.0022
Schistosoma mansoni aldo-keto reductase 0.0397 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0197 0.0197
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0053 0.0983 0.0983
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Loa Loa (eye worm) TAR-binding protein 0.0128 0.2943 0.2943
Echinococcus multilocularis tar DNA binding protein 0.0128 0.2943 0.2943
Loa Loa (eye worm) hypothetical protein 0.0036 0.0523 0.0523
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0575 0.0575
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Brugia malayi RNA binding protein 0.0128 0.2943 0.2943
Loa Loa (eye worm) oxidoreductase 0.0397 1 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2943 0.2943
Trypanosoma cruzi aldo-keto reductase 0.0397 1 1
Echinococcus granulosus tar DNA binding protein 0.0128 0.2943 0.2943
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0397 1 1
Entamoeba histolytica aldose reductase, putative 0.0397 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0053 0.0983 0.0983
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0053 0.0983 0.0983
Plasmodium vivax importin-beta 2, putative 0.0028 0.0338 0.0338
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0575 0.0575
Trichomonas vaginalis aldo/keto reductase, putative 0.0397 1 1
Brugia malayi MH2 domain containing protein 0.0134 0.3096 0.3096
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0197 0.0197
Plasmodium falciparum acyl-CoA synthetase 0.004 0.0631 0.0631
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.004 0.0631 0.0631
Echinococcus multilocularis GPCR, family 2 0.0016 0.0022 0.0022
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0197 0.0197
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0053 0.0983 0.0983
Trichomonas vaginalis aldo/keto reductase, putative 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0934 0.0934
Mycobacterium ulcerans hypothetical protein 0.0053 0.0983 0.0983
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.004 0.0631 0.5
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0397 1 1
Echinococcus multilocularis aldo keto reductase 0.0397 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0389 0.0389
Onchocerca volvulus 0.0397 1 1
Schistosoma mansoni potassium channel beta 0.0397 1 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0397 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0397 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0397 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0053 0.0983 0.0983
Leishmania major 4-coumarate:coa ligase-like protein 0.0053 0.0983 0.0983
Leishmania major prostaglandin f synthase, putative 0.0397 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Schistosoma mansoni importin beta-1 0.0028 0.0338 0.0338
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0338 0.0338
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0575 0.0575
Onchocerca volvulus 0.0053 0.0983 0.0983
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0934 0.0934
Entamoeba histolytica alcohol dehydrogenase, putative 0.0397 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0053 0.0983 0.0983
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0397 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0053 0.0983 0.0983
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0397 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0397 1 1
Loa Loa (eye worm) oxidoreductase 0.0397 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0631 0.0631
Echinococcus multilocularis geminin 0.0344 0.8614 0.8614
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0338 0.0338
Brugia malayi AMP-binding enzyme family protein 0.0053 0.0983 0.0983
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0954 0.0954
Mycobacterium ulcerans fatty-acid-CoA ligase 0.004 0.0631 0.0631
Onchocerca volvulus 0.0397 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0575 0.0575
Brugia malayi AMP-binding enzyme family protein 0.0053 0.0983 0.0983
Leishmania major hypothetical protein, conserved 0.003 0.0389 0.0389
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0397 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0397 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0934 0.0934
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0954 0.0954
Trypanosoma cruzi aldo/keto reductase, putative 0.0397 1 1
Brugia malayi TAR-binding protein 0.0128 0.2943 0.2943
Schistosoma mansoni hypothetical protein 0.0304 0.756 0.756
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.3096 0.3096
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2943 0.2943
Echinococcus multilocularis aldo keto reductase 0.0397 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0397 1 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0022 0.0022
Schistosoma mansoni hypothetical protein 0.0016 0.0022 0.0022
Leishmania major 4-coumarate:coa ligase-like protein 0.0053 0.0983 0.0983
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0397 1 1
Onchocerca volvulus 0.0397 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0523 0.0523
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.004 0.0631 0.0631
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0397 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0397 1 1
Brugia malayi AMP-binding enzyme family protein 0.0053 0.0983 0.0983
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.756 0.756
Loa Loa (eye worm) hypothetical protein 0.004 0.0631 0.0631
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0022 0.0022
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0934 0.0934
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0397 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0053 0.0983 0.0983
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.004 0.0631 0.0631
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0934 0.0934
Onchocerca volvulus 0.0397 1 1
Brugia malayi follicle stimulating hormone receptor 0.0259 0.6391 0.6391
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0389 0.0389
Toxoplasma gondii aldose reductase, putative 0.0397 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.3096 0.3096
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0022 0.0022
Mycobacterium leprae Possible oxidoreductase 0.0397 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Giardia lamblia Aldose reductase 0.0397 1 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0397 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2943 0.2943
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Trypanosoma brucei aldo/keto reductase, putative 0.0397 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Schistosoma mansoni hypothetical protein 0.0016 0.0022 0.0022
Echinococcus multilocularis snurportin 1 0.0304 0.756 0.756
Schistosoma mansoni hypothetical protein 0.0036 0.0523 0.0523
Brugia malayi hypothetical protein 0.003 0.0389 0.0389
Mycobacterium ulcerans oxidoreductase 0.0397 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0397 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Echinococcus multilocularis aldo keto reductase 0.0397 1 1
Mycobacterium ulcerans hypothetical protein 0.0397 1 1
Loa Loa (eye worm) oxidoreductase 0.0397 1 1
Loa Loa (eye worm) oxidoreductase 0.0397 1 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2943 0.2943
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Onchocerca volvulus 0.0397 1 1
Echinococcus granulosus aldo keto reductase 0.0397 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0934 0.0934
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0934 0.0934
Entamoeba histolytica acyl-coA synthetase, putative 0.0053 0.0983 0.0983
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Trypanosoma brucei prostaglandin f synthase 0.0397 1 1
Schistosoma mansoni aldo-keto reductase 0.0397 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0389 0.0389
Brugia malayi Importin beta-1 subunit 0.0028 0.0338 0.0338
Entamoeba histolytica acyl-CoA synthetase, putative 0.0053 0.0983 0.0983
Loa Loa (eye worm) RNA binding protein 0.0128 0.2943 0.2943
Echinococcus multilocularis aldo keto reductase 0.0397 1 1
Onchocerca volvulus 0.0397 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0053 0.0983 0.0983
Trichomonas vaginalis aldo/keto reductase, putative 0.0397 1 1
Entamoeba histolytica aldose reductase, putative 0.0397 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0397 1 1
Loa Loa (eye worm) oxidoreductase 0.0397 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0397 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0197 0.0197
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.2943 0.2943
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0934 0.0934
Schistosoma mansoni hypothetical protein 0.0344 0.8614 0.8614
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0397 1 1
Plasmodium vivax aldehyde reductase, putative 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0983 0.0983
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0053 0.0983 0.0983
Echinococcus multilocularis voltage gated potassium channel subunit 0.0397 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0338 0.0338
Echinococcus granulosus aldo keto reductase 0.0397 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0338 0.0338
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0022 0.0022
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0397 1 1
Leishmania major aldo-keto reductase-like protein 0.0397 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0022 0.0022
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0389 0.0389
Plasmodium vivax acyl-CoA synthetase, putative 0.004 0.0631 0.0631
Plasmodium falciparum importin beta, putative 0.0028 0.0338 0.0338
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0259 0.6391 0.6391
Trichomonas vaginalis aldo-keto reductase, putative 0.0397 1 1
Schistosoma mansoni hypothetical protein 0.0016 0.0022 0.0022
Onchocerca volvulus 0.0397 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0397 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0954 0.0954
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0954 0.0954
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0397 1 1
Echinococcus granulosus GPCR family 2 0.0016 0.0022 0.0022

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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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