Detailed information for compound 258003

Basic information

Technical information
  • TDR Targets ID: 258003
  • Name: (7-amino-5,6,7,8-tetrahydronaphthalen-2-yl) N ,N-dimethylcarbamate
  • MW: 234.294 | Formula: C13H18N2O2
  • H donors: 1 H acceptors: 1 LogP: 1.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCc2c(C1)cc(cc2)OC(=O)N(C)C
  • InChi: 1S/C13H18N2O2/c1-15(2)13(16)17-12-6-4-9-3-5-11(14)7-10(9)8-12/h4,6,8,11H,3,5,7,14H2,1-2H3
  • InChiKey: MNNGVKDERCDSCG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3-aminotetralin-6-yl) N,N-dimethylcarbamate
  • N,N-dimethylcarbamic acid (3-amino-6-tetralinyl) ester
  • (7-azanyl-5,6,7,8-tetrahydronaphthalen-2-yl) N,N-dimethylcarbamate
  • N,N-dimethylcarbamic acid (3-aminotetralin-6-yl) ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0048 0.0787 1
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.0787 0.3969
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.0787 0.0711
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0787 0.3969
Trichomonas vaginalis esterase, putative 0.0037 0.0406 0.084
Brugia malayi Carboxylesterase family protein 0.0082 0.1858 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.0787 0.0787
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0406 0.0327
Plasmodium falciparum flap endonuclease 1 0.0026 0.0081 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0147 0.3942 0.5598
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.1002 0.1002
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.1858 0.1858
Loa Loa (eye worm) hypothetical protein 0.0037 0.0406 0.1826
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0147 0.3942 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.1002 0.0928
Echinococcus granulosus acetylcholinesterase 0.0082 0.1858 0.1791
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.6723 1
Brugia malayi beta-lactamase 0.0037 0.0406 0.1826
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.5354 0.5316
Loa Loa (eye worm) hypothetical protein 0.0082 0.1858 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0406 0.084
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.0787 0.0711
Leishmania major hypothetical protein, conserved 0.0037 0.0406 1
Brugia malayi Carboxylesterase family protein 0.0082 0.1858 1
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0406 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.0787 0.0711
Brugia malayi mbt repeat family protein 0.0048 0.0787 0.3969
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0406 0.1826
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0406 0.0327
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0406 1
Echinococcus multilocularis geminin 0.0336 1 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.0406 0.1826
Loa Loa (eye worm) hypothetical protein 0.0037 0.0406 0.1826
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0406 0.084
Schistosoma mansoni hypothetical protein 0.0336 1 1
Echinococcus multilocularis acetylcholinesterase 0.0082 0.1858 0.1791
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0406 0.084
Schistosoma mansoni hypothetical protein 0.0294 0.8675 0.8675
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0147 0.3942 1
Echinococcus granulosus carboxylesterase 5A 0.0082 0.1858 0.1791
Loa Loa (eye worm) hypothetical protein 0.0037 0.0406 0.1826
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0787 0.0787
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0406 0.084
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.1858 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.1002 0.0928
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0406 0.0406
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.5354 0.5316
Brugia malayi mbt repeat family protein 0.0048 0.0787 0.3969
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0081 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0406 0.0406
Brugia malayi beta-lactamase family protein 0.0037 0.0406 0.1826
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0787 0.0787
Toxoplasma gondii ABC1 family protein 0.0037 0.0406 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1858 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.0787 1
Schistosoma mansoni hypothetical protein 0.0336 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0406 0.1826
Loa Loa (eye worm) hypothetical protein 0.0037 0.0406 0.1826
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0406 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0406 0.1826
Echinococcus multilocularis acetylcholinesterase 0.0082 0.1858 0.1791
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.1002 0.0928
Loa Loa (eye worm) hypothetical protein 0.0055 0.1002 0.5179
Loa Loa (eye worm) carboxylesterase 0.0082 0.1858 1
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.0787 0.0711
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.1002 0.0928
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.1858 0.1791
Mycobacterium ulcerans hypothetical protein 0.0147 0.3942 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0406 0.1826
Mycobacterium tuberculosis Probable aminotransferase 0.0147 0.3942 0.5598
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0406 0.084
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0406 1
Echinococcus granulosus acetylcholinesterase 0.0082 0.1858 0.1791
Loa Loa (eye worm) MBCTL1 0.0055 0.1002 0.5179
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0147 0.3942 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.1002 0.5179
Brugia malayi beta-lactamase family protein 0.0037 0.0406 0.1826

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; ND means no data. ChEMBL. 12431053
IC50 (binding) In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; ND means no data. ChEMBL. 12431053
IC50 (binding) In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; ND means no data. ChEMBL. 12431053
IC50 (binding) = 3.24 uM In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.35-4.98 ChEMBL. 12431053
IC50 (binding) = 3.24 uM In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.35-4.98 ChEMBL. 12431053
ND (binding) 0 In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; ND means no data. ChEMBL. 12431053
ND (binding) 0 In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; ND means no data. ChEMBL. 12431053
ND (binding) 0 In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; ND means no data. ChEMBL. 12431053
ND (binding) 0 Ratio of the IC50 value against AChE of human erythrocytes to that of BuChE of horse serum; ND means no data. ChEMBL. 12431053

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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