Detailed information for compound 910999

Basic information

Technical information
  • TDR Targets ID: 910999
  • Name: methyl 2-cyano-3-(6-nitro-1,3-benzodioxol-5-y l)prop-2-enoate
  • MW: 276.202 | Formula: C12H8N2O6
  • H donors: 0 H acceptors: 4 LogP: 1.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(=Cc1cc2OCOc2cc1[N+](=O)[O-])C(=O)OC
  • InChi: 1S/C12H8N2O6/c1-18-12(15)8(5-13)2-7-3-10-11(20-6-19-10)4-9(7)14(16)17/h2-4H,6H2,1H3/b8-2+
  • InChiKey: CLUAMHXOLBPWKT-KRXBUXKQSA-N  

Network

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Synonyms

  • methyl (E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
  • 2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid methyl ester
  • (E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid methyl ester
  • 2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)acrylic acid methyl ester
  • (E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)acrylic acid methyl ester
  • 2-Cyano-3-(6-nitro-benzo[1,3]dioxol-5-yl)-acrylic acid methyl ester
  • BAS 00381061
  • ZINC00248069

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
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.014 0.1981 0.1863
Plasmodium falciparum subtilisin-like protease 1 0.0174 0.2658 0.255
Chlamydia trachomatis sulfite reductase 0.005 0.0195 0.0029
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0081 0.0809 0.0195
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0081 0.0809 0.0674
Giardia lamblia Hypothetical protein 0.0072 0.0627 0.5
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0543 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0081 0.0809 0.0747
Echinococcus multilocularis caspase 2 0.0062 0.0432 0.0371
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.014 0.1981 0.193
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0543 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0041 0.0012 0.0012
Trichomonas vaginalis sulfite reductase, putative 0.0081 0.0809 0.0217
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.014 0.1981 0.1863
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.005 0.0195 0.0195
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.014 0.1981 0.193
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0081 0.0809 0.0751
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.014 0.1981 0.1445
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0152 0.222 0.1535
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.014 0.1981 0.1445
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0543 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0072 0.0627 0.0489
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0495 0.9037 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0543 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.014 0.1981 0.1845
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0495 0.9037 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0543 1 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0495 0.9037 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.005 0.0195 0.0133
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0081 0.0809 0.0674
Brugia malayi flavodoxin family protein 0.0081 0.0809 0.0751
Echinococcus granulosus methionine synthase reductase 0.005 0.0195 0.0133
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0543 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0081 0.0809 0.0751
Mycobacterium leprae conserved hypothetical protein 0.0048 0.0166 0.0024
Echinococcus multilocularis methionine synthase reductase 0.005 0.0195 0.0133
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0081 0.0809 0.0674
Mycobacterium ulcerans transcriptional regulator NrdR 0.0048 0.0166 0.0024
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0543 1 1
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0178 0.2739 0.29
Giardia lamblia Nitric oxide synthase, inducible 0.0072 0.0627 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.014 0.1981 0.1275
Plasmodium falciparum nitric oxide synthase, putative 0.0081 0.0809 0.0674
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0081 0.0809 0.0674
Loa Loa (eye worm) hypothetical protein 0.0081 0.0809 0.0751
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0543 1 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0543 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.0063 0.0063
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.014 0.1981 0.193
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0495 0.9037 1
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0543 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0081 0.0809 0.0751
Brugia malayi FAD binding domain containing protein 0.005 0.0195 0.0133
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.014 0.1981 0.2046
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.014 0.1981 0.1863
Brugia malayi Cell death protein 3 precursor 0.0062 0.0432 0.0371
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.014 0.1981 0.1863
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0081 0.0809 0.0751
Onchocerca volvulus Cell death protein 3 homolog 0.0062 0.0432 1
Brugia malayi ribonucleotide reductase 2 0.014 0.1981 0.193
Leishmania major p450 reductase, putative 0.0081 0.0809 0.0195
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0543 1 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0495 0.9037 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0081 0.0809 0.0751
Schistosoma mansoni caspase-7 (C14 family) 0.0062 0.0432 0.0432
Echinococcus granulosus caspase 2 0.0062 0.0432 0.0371
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.014 0.1981 0.1863
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.014 0.1981 0.1981
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0081 0.0809 0.0674
Loa Loa (eye worm) hypothetical protein 0.0062 0.0432 0.0371
Plasmodium vivax subtilisin-like protease 1 0.0174 0.2658 0.255
Schistosoma mansoni cytochrome P450 reductase 0.0081 0.0809 0.0809
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.014 0.1981 0.1863
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.014 0.1981 0.2046
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.014 0.1981 0.1275
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0543 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.014 0.1981 0.1981
Toxoplasma gondii subtilisin SUB1 0.0174 0.2658 0.2658
Brugia malayi FAD binding domain containing protein 0.0081 0.0809 0.0751

Activities

No activities found for this compound.

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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