Detailed information for compound 1652459

Basic information

Technical information
  • TDR Targets ID: 1652459
  • Name: (3-tert-butylphenyl) N-methylcarbamate
  • MW: 207.269 | Formula: C12H17NO2
  • H donors: 1 H acceptors: 1 LogP: 3.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)Oc1cccc(c1)C(C)(C)C
  • InChi: 1S/C12H17NO2/c1-12(2,3)9-6-5-7-10(8-9)15-11(14)13-4/h5-8H,1-4H3,(H,13,14)
  • InChiKey: FSJYRLHKLVGCNH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-methylcarbamic acid (3-tert-butylphenyl) ester
  • 780-11-0
  • 3-(1,1-Dimethylethyl)phenol methylcarbamate
  • 3-tert-Butylphenyl N-methylcarbamate
  • 4-06-00-03295 (Beilstein Handbook Reference)
  • BRN 1876800
  • CARBAMIC ACID, METHYL-, 3-tert-BUTYLPHENYL ESTER
  • EINECS 212-303-7
  • H-22
  • Knockbal
  • Phenol, 3-(1,1-dimethylethyl)-, methylcarbamate
  • RE 5030
  • TBPMC
  • Terbam
  • m-tert-Butylphenyl methylcarbamate

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
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.019 0.019
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0281 0.8783
Schistosoma mansoni retinoblastoma binding protein 0.0073 0.0586 0.0586
Brugia malayi intermediate filament protein 0.003 0.019 0.019
Loa Loa (eye worm) hypothetical protein 0.0039 0.0281 0.0281
Brugia malayi beta-lactamase family protein 0.0039 0.0281 0.0281
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0108 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0379 0.0379
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0281 0.0281
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0281 0.0814
Echinococcus granulosus intermediate filament protein 0.003 0.019 0.019
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0281 0.5
Echinococcus granulosus lamin dm0 0.003 0.019 0.019
Schistosoma mansoni hypothetical protein 0.0186 0.1626 0.1626
Echinococcus granulosus protein will die slowly 0.1095 1 1
Brugia malayi SPRY domain containing protein 0.0042 0.0305 0.0305
Onchocerca volvulus 0.0196 0.1721 0.156
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0379 0.0379
Onchocerca volvulus 0.0196 0.1721 0.156
Trichomonas vaginalis retinoblastoma binding protein, putative 0.0073 0.0586 0.0484
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0281 0.0281
Loa Loa (eye worm) hypothetical protein 0.0039 0.0281 0.0281
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0379 0.0379
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0196 0.1721 0.1721
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0379 0.0379
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0281 0.0814
Loa Loa (eye worm) ShTK domain-containing protein 0.0196 0.1721 0.1721
Loa Loa (eye worm) hypothetical protein 0.0039 0.0281 0.0281
Loa Loa (eye worm) intermediate filament protein 0.003 0.019 0.019
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0305 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0281 0.0814
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0281 1
Onchocerca volvulus 0.1095 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0108 0.0108
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0108 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0044 0.0044
Schistosoma mansoni intermediate filament proteins 0.003 0.019 0.019
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0108 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0196 0.1721 0.1721
Echinococcus granulosus set1:ash2 histone methyltransferase complex 0.0042 0.0305 0.0305
Onchocerca volvulus 0.0039 0.0281 0.0093
Schistosoma mansoni hypothetical protein 0.0186 0.1626 0.1626
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0196 0.1721 0.1721
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0064 0.0064
Onchocerca volvulus 0.0196 0.1721 0.156
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0281 0.0814
Onchocerca volvulus 0.0196 0.1721 0.156
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0379 0.0379
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0281 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0108 0.0108
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.1122 0.1122
Onchocerca volvulus 0.0039 0.0281 0.0093
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0281 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0379 0.0379
Schistosoma mansoni hypothetical protein 0.1095 1 1
Echinococcus multilocularis wd40 repeat 0.0073 0.0586 0.0586
Schistosoma mansoni tyrosinase precursor 0.0196 0.1721 0.1721
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0281 0.0814
Mycobacterium tuberculosis Conserved protein 0.0039 0.0281 0.0814
Loa Loa (eye worm) hypothetical protein 0.0073 0.0586 0.0586
Trichomonas vaginalis WD repeat domain, putative 0.1095 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0379 0.0379
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0274 0.0168
Loa Loa (eye worm) SPRY domain-containing protein 0.0039 0.0274 0.0274
Toxoplasma gondii SPRY domain-containing protein 0.0039 0.0274 0.9611
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0252 0.2237 1
Schistosoma mansoni lamin 0.003 0.019 0.019
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0108 0.0108
Brugia malayi Common central domain of tyrosinase family protein 0.0196 0.1721 0.1721
Loa Loa (eye worm) WD40 repeat protein 0.1095 1 1
Brugia malayi beta-lactamase family protein 0.0039 0.0281 0.0281
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0254 0.2253 0.2253
Echinococcus multilocularis protein will die slowly 0.1095 1 1
Schistosoma mansoni lamin 0.003 0.019 0.019
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0281 0.0814
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0281 0.0281
Loa Loa (eye worm) hypothetical protein 0.0196 0.1721 0.1721
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0281 0.0281
Leishmania major hypothetical protein, conserved 0.0039 0.0281 1
Brugia malayi MH2 domain containing protein 0.0131 0.1122 0.1122
Echinococcus multilocularis musashi 0.003 0.019 0.019
Mycobacterium tuberculosis Conserved protein 0.0039 0.0281 0.0814
Schistosoma mansoni ap endonuclease 0.0021 0.0108 0.0108
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0281 0.0281
Loa Loa (eye worm) hypothetical protein 0.0196 0.1721 0.1721
Loa Loa (eye worm) ShTK domain-containing protein 0.0196 0.1721 0.1721
Mycobacterium ulcerans beta-lactamase 0.0039 0.0281 1
Schistosoma mansoni trithorax protein ash2 0.0042 0.0305 0.0305
Echinococcus multilocularis lamin 0.003 0.019 0.019
Loa Loa (eye worm) hypothetical protein 0.0029 0.0185 0.0185
Toxoplasma gondii ABC1 family protein 0.0039 0.0281 1
Brugia malayi Hypothetical WD-repeat protein F21H12.1 in chromosome II 0.0073 0.0586 0.0586
Mycobacterium ulcerans hypothetical protein 0.0039 0.0281 1
Echinococcus granulosus geminin 0.0186 0.1626 0.1626
Mycobacterium leprae Probable lipase LipE 0.0039 0.0281 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0305 0.02
Echinococcus granulosus lamin 0.003 0.019 0.019
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.019 0.019
Schistosoma mansoni ap endonuclease 0.0021 0.0108 0.0108
Schistosoma mansoni tyrosinase precursor 0.0196 0.1721 0.1721
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0281 0.0175
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0108 0.0108
Loa Loa (eye worm) tyrosinase 1 0.0196 0.1721 0.1721
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0281 0.0281
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0379 0.0379
Loa Loa (eye worm) beta-lactamase 0.0039 0.0281 0.0281
Echinococcus multilocularis lamin dm0 0.003 0.019 0.019
Loa Loa (eye worm) hypothetical protein 0.0014 0.0049 0.0049
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0281 0.0175
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.1122 0.1122
Loa Loa (eye worm) hypothetical protein 0.0039 0.0281 0.0281
Plasmodium falciparum SPRY domain, putative 0.0042 0.0305 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0281 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0379 0.0379
Trichomonas vaginalis esterase, putative 0.0039 0.0281 0.0175
Brugia malayi follicle stimulating hormone receptor 0.0254 0.2253 0.2253
Brugia malayi ShTK domain containing protein 0.0196 0.1721 0.1721
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0281 0.0175
Echinococcus multilocularis set1:ash2 histone methyltransferase complex 0.0042 0.0305 0.0305
Onchocerca volvulus 0.0039 0.0281 0.0093
Loa Loa (eye worm) hypothetical protein 0.0039 0.0281 0.0281
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0281 0.0814
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0586 0.0484
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0281 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0049 0.0049
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0049 0.0049
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0108 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0281 0.0281
Brugia malayi beta-lactamase 0.0039 0.0281 0.0281
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0281 0.0175
Loa Loa (eye worm) hypothetical protein 0.0014 0.0044 0.0044
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0281 0.0814
Echinococcus granulosus wd40 repeat 0.0073 0.0586 0.0586
Loa Loa (eye worm) hypothetical protein 0.003 0.019 0.019
Loa Loa (eye worm) SPRY domain-containing protein 0.0042 0.0305 0.0305
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0064 0.0064
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0196 0.1721 0.1721
Echinococcus multilocularis geminin 0.0186 0.1626 0.1626
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0281 0.0175
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0305 0.02
Mycobacterium ulcerans lipase LipD 0.0039 0.0281 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 126 mM/min Inhibition of recombinant human AChE ChEMBL. 25684426
Kinact (binding) = 126 /mM/min Inhibition of human recombinant AChE after 6 mins by Ellman assay ChEMBL. 22738634
Kinact (binding) = 1510 /mM/min Inhibition of Anopheles gambiae AChE expressed in Escherichia coli after 6 mins by Ellman assay ChEMBL. 22738634

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

2 literature references were collected for this gene.

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