Detailed information for compound 429652

Basic information

Technical information
  • TDR Targets ID: 429652
  • Name: 1-methyl-2-[(E)-2-nitroethenyl]benzene
  • MW: 163.173 | Formula: C9H9NO2
  • H donors: 0 H acceptors: 2 LogP: 2.54 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)/C=C/c1ccccc1C
  • InChi: 1S/C9H9NO2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3/b7-6+
  • InChiKey: HOATZZMHBCWHOJ-VOTSOKGWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-methyl-2-[(E)-2-nitrovinyl]benzene

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
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0045 0.0227 0.0255
Treponema pallidum methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-1) 0.0586 0.9798 0.5
Schistosoma mansoni o-methyltransferase 0.0062 0.0524 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0479 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0508 0.8405 0.9441
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0045 0.0227 0.0227
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0479 1
Treponema pallidum methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-2) 0.0586 0.9798 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0524 0.5
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0112 0.1415 0.1415
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0536 0.8903 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0479 0.0479
Plasmodium vivax ornithine aminotransferase, putative 0.0045 0.0227 0.5
Mycobacterium ulcerans L-lysine aminotransferase 0.0508 0.8405 0.8405
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0045 0.0227 0.0227
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0479 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0479 0.0479
Schistosoma mansoni o-methyltransferase 0.0062 0.0524 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.017 0.2428 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.008 0.0842 0.0946
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0479 0.846
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.008 0.0842 0.0842
Mycobacterium ulcerans acetylornithine aminotransferase 0.0045 0.0227 0.0227
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0045 0.0227 0.0255
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0057 0.044 0.044
Mycobacterium tuberculosis Probable methyltransferase 0.0062 0.0524 0.0589
Schistosoma mansoni o-methyltransferase 0.0062 0.0524 1
Loa Loa (eye worm) O-methyltransferase 0.0062 0.0524 0.5
Onchocerca volvulus 0.0062 0.0524 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0479 0.0538
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0045 0.0227 0.0227
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0479 0.0479
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0057 0.044 0.0494
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0479 0.846
Plasmodium falciparum ornithine aminotransferase 0.0045 0.0227 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0479 0.5
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0045 0.0227 0.0227
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.008 0.0842 0.0842
Schistosoma mansoni o-methyltransferase 0.0062 0.0524 1
Mycobacterium leprae Possible D-ribose-binding protein 0.0586 0.9798 1
Mycobacterium ulcerans hypothetical protein 0.0045 0.0227 0.0227
Onchocerca volvulus 0.0062 0.0524 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0045 0.0227 0.0227
Mycobacterium tuberculosis Probable aminotransferase 0.0045 0.0227 0.0255
Trichomonas vaginalis xanthine dehydrogenase, putative 0.017 0.2428 1
Trichomonas vaginalis aldehyde oxidase, putative 0.017 0.2428 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0057 0.044 0.044
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0045 0.0227 0.0255
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0062 0.0524 0.0311
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0062 0.0524 1
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0045 0.0227 0.0255
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0508 0.8405 1
Mycobacterium ulcerans methyltransferase 0.0062 0.0524 0.0524
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0045 0.0227 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.005 0.0317 0.0317

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 0.0074 mM Cytotoxicity in human C8166 cells ChEMBL. 17574419
CC50 (ADMET) = 0.0074 mM Cytotoxicity in human C8166 cells ChEMBL. 17574419
IC50 (binding) = 0.2614 mM Inhibition of HIV1 reverse transcriptase ChEMBL. 17574419
Inhibition (binding) = 99.24 % Inhibition of HIV1 reverse transcriptase at 200 ug/mL ChEMBL. 17574419

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.