Detailed information for compound 66545

Basic information

Technical information
  • TDR Targets ID: 66545
  • Name: N-butylformamide
  • MW: 101.147 | Formula: C5H11NO
  • H donors: 1 H acceptors: 1 LogP: 1.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC=O
  • InChi: 1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)
  • InChiKey: QQGNLKJAIVSNCO-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-butylmethanamide
  • 871-71-6
  • WLN: VHM4
  • 4-04-00-00564 (Beilstein Handbook Reference)
  • AI3-04127
  • BRN 1700042
  • NSC 5939
  • Formamide, N-butyl-
  • Formamide, N-n-butyl-
  • N-n-Butylformamide
  • NSC5939

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens alcohol dehydrogenase 1A (class I), alpha polypeptide Starlite/ChEMBL References
Equus caballus Alcohol dehydrogenase Starlite/ChEMBL References
Homo sapiens alcohol dehydrogenase 1B (class I), beta polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum alcohol dehydrogenase class III, putative Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum Alcohol dehydrogenase class-3, putative Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum Alcohol dehydrogenase class-3, putative Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR Get druggable targets OG5_127257 All targets in OG5_127257
Brugia malayi Alcohol dehydrogenase class III Get druggable targets OG5_127257 All targets in OG5_127257
Loa Loa (eye worm) alcohol dehydrogenase class III Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Candida albicans similar to C termini of C.maltosa FDH1 and S. cerevisiae SFA1 (YDL168W) glutathione-dependent formaldehyde dehydrogenase, long-c Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Toxoplasma gondii Zn-containing alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum ko:K00001 alcohol dehydrogenase [EC1.1.1.1], putative Get druggable targets OG5_127257 All targets in OG5_127257
Onchocerca volvulus Putative alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma mansoni alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD Get druggable targets OG5_127257 All targets in OG5_127257

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans likely Zinc-binding dehydrogenase, one of two genes similar to S. cerevisiae YAL060W and BDH1 (YAL060W) butanediol dehydrogenase Alcohol dehydrogenase   374 aa 366 aa 24.6 %
Onchocerca volvulus Putative ATP-dependent RNA helicase DDX52 Alcohol dehydrogenase   374 aa 337 aa 21.4 %
Mycobacterium tuberculosis Possible dehydrogenase alcohol dehydrogenase 1A (class I), alpha polypeptide 375 aa 356 aa 27.0 %
Onchocerca volvulus Alcohol dehydrogenase   374 aa 376 aa 48.9 %
Mycobacterium tuberculosis Possible dehydrogenase alcohol dehydrogenase 1B (class I), beta polypeptide 375 aa 352 aa 26.4 %
Toxoplasma gondii quinone oxidoreductase, putative Alcohol dehydrogenase   374 aa 323 aa 23.8 %
Mycobacterium tuberculosis Possible dehydrogenase Alcohol dehydrogenase   374 aa 350 aa 26.0 %
Trypanosoma cruzi oxidoreductase, putative Alcohol dehydrogenase   374 aa 318 aa 20.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) acyl carrier protein 0.0021 0.0031 0.0031
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0021 0.0031 0.0031
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0032 0.0511 1
Mycobacterium ulcerans oxidoreductase 0.0032 0.0511 0.0481
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0265 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0511 0.0511
Onchocerca volvulus Putative alcohol dehydrogenase 0.0265 1 1
Mycobacterium ulcerans oxidoreductase FadB5 0.0032 0.0511 0.0481
Trypanosoma brucei oxidoreductase, putative 0.0032 0.0511 1
Mycobacterium ulcerans Zn-dependent alcohol dehydrogenase, AdhX 0.0032 0.0511 0.0481
Mycobacterium ulcerans quinone oxidoreductase 0.0032 0.0511 0.0481
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0032 0.0511 1
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0265 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.0511 0.0481
Leishmania major oxidoreductase-like protein 0.0032 0.0511 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0032 0.0511 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0032 0.0511 1
Trypanosoma cruzi oxidoreductase, putative 0.0032 0.0511 1
Leishmania major quinone oxidoreductase, putative 0.0032 0.0511 1
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0265 1 1
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0233 0.8682 0.8612
Mycobacterium ulcerans NADPH quinone oxidoreductase FadB4 0.0032 0.0511 0.0481
Loa Loa (eye worm) hypothetical protein 0.0032 0.0511 0.0511
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0032 0.0511 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0021 0.0031 0.0031
Schistosoma mansoni alcohol dehydrogenase 0.0265 1 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0032 0.0511 1
Onchocerca volvulus 0.0021 0.0031 0.0031
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0032 0.0511 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0032 0.0511 0.5
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0233 0.8682 0.8612
Mycobacterium ulcerans NADP-dependent alcohol dehydrogenase Adh 0.0032 0.0511 0.0481
Leishmania major zinc binding dehydrogenase-like protein 0.0032 0.0511 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0511 0.0511
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0032 0.0511 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0032 0.0511 0.0511
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0032 0.0511 1
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0265 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0031 0.0031
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0265 1 1
Onchocerca volvulus 0.0032 0.0511 0.0511
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0032 0.0511 1
Schistosoma mansoni zinc binding dehydrogenase 0.0032 0.0511 0.0511
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0032 0.0511 1
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0265 1 1
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0032 0.0511 0.5
Mycobacterium ulcerans quinone reductase Qor 0.0032 0.0511 0.0481
Mycobacterium ulcerans short-chain dehydrogenase 0.0032 0.0511 0.0481
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0032 0.0511 0.0511
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0511 0.0481
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0032 0.0511 0.5
Mycobacterium ulcerans dehydrogenase 0.0032 0.0511 0.0481
Leishmania major d-xylulose reductase, putative 0.0032 0.0511 1
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0265 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0032 0.0511 0.5
Mycobacterium ulcerans quinone oxidoreductase 0.0032 0.0511 0.0481
Trypanosoma brucei oxidoreductase, putative 0.0032 0.0511 1
Leishmania major oxidoreductase, putative 0.0032 0.0511 1
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0265 1 1
Mycobacterium ulcerans polyketide synthase 0.0032 0.0511 0.0481
Mycobacterium ulcerans NADP-dependent alcohol dehydrogenase AdhC 0.0032 0.0511 0.0481
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0265 1 1
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0032 0.0511 1
Onchocerca volvulus Fatty acid synthase homolog 0.0021 0.0031 0.0031
Trypanosoma cruzi oxidoreductase, putative 0.0032 0.0511 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.2 uM Inhibition of human alcohol dehydrogenase alpha activity ChEMBL. 9572895
Ki (binding) = 7.2 uM Inhibition of human alcohol dehydrogenase alpha activity ChEMBL. 9572895
Ki (binding) = 11 uM Inhibition of human alcohol dehydrogenase beta 1 activity ChEMBL. 9572895
Ki (binding) = 11 uM Inhibition of human alcohol dehydrogenase beta 1 activity ChEMBL. 9572895
Ki (binding) = 16 uM Inhibition of horse liver alcohol dehydrogenase activity ChEMBL. 9572895
Ki (binding) = 16 uM Inhibition of horse liver alcohol dehydrogenase activity ChEMBL. 9572895
Ki (binding) = 30 uM Inhibition of human alcohol dehydrogenase sigma activity ChEMBL. 9572895
Ki (binding) = 30 uM Inhibition of human alcohol dehydrogenase sigma activity ChEMBL. 9572895
Ki (binding) = 100 uM Inhibition of human alcohol dehydrogenase gamma2 activity ChEMBL. 9572895
Ki (binding) = 100 uM Inhibition of human alcohol dehydrogenase gamma2 activity ChEMBL. 9572895
Ki (binding) = 110 uM Inhibition of human alcohol dehydrogenase pi activity ChEMBL. 9572895
Ki (binding) = 110 uM Inhibition of human alcohol dehydrogenase pi activity ChEMBL. 9572895

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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