Detailed information for compound 1373655

Basic information

Technical information
  • TDR Targets ID: 1373655
  • Name: 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic ac id
  • MW: 246.219 | Formula: C12H10N2O4
  • H donors: 1 H acceptors: 4 LogP: 1.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cn1cc(c2c1cccc2)/C=C/[N+](=O)[O-]
  • InChi: 1S/C12H10N2O4/c15-12(16)8-13-7-9(5-6-14(17)18)10-3-1-2-4-11(10)13/h1-7H,8H2,(H,15,16)/b6-5+
  • InChiKey: PORLDZNHGKQNJP-AATRIKPKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(2-nitroethenyl)indol-1-yl]acetic acid
  • 2-[3-[(E)-2-nitrovinyl]indol-1-yl]acetic acid
  • 2-[3-(2-nitrovinyl)indol-1-yl]acetic acid
  • 2-[3-(2-nitrovinyl)-1-indolyl]acetic acid
  • 2-[3-[(E)-2-nitrovinyl]-1-indolyl]acetic acid
  • 2-[3-(2-nitroethenyl)indol-1-yl]ethanoic acid
  • 2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethanoic acid
  • MLS000716298
  • SMR000277815
  • STK195522
  • BAS 05523933
  • [3-(2-Nitro-vinyl)-indol-1-yl]-acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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) hypothetical protein 0.0087 0.0874 0.2041
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0139 0.0063
Loa Loa (eye worm) RNA binding protein 0.0062 0.0547 0.1132
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0309 0.3741 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0057 0.0486 0.5
Brugia malayi RNA binding protein 0.0062 0.0547 0.1463
Giardia lamblia Kinesin-5 0.0053 0.043 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.0874 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0547 0.0299
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0139 0.0063
Entamoeba histolytica kinesin, putative 0.0053 0.043 0.5
Echinococcus granulosus tar DNA binding protein 0.0062 0.0547 0.0136
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0547 0.0299
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0087 0.0874 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0087 0.0874 0.1138
Brugia malayi Probable ClpP-like protease 0.0087 0.0874 0.2337
Brugia malayi hypothetical protein 0.003 0.0139 0.0373
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0547 0.1463
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.0874 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0139 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0087 0.0874 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0309 0.3741 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.0874 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0139 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0057 0.0486 0.4744
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0547 0.0065
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0087 0.0874 0.0858
Brugia malayi Kinesin motor domain containing protein 0.0053 0.043 0.1151
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0087 0.0874 0.0409
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0309 0.3741 0.5
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0309 0.3741 0.3421
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0139 0.0063
Echinococcus multilocularis kinesin family 1 0.0408 0.5014 0.4759
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0309 0.3741 0.7188
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0309 0.3741 1
Schistosoma mansoni hypothetical protein 0.0355 0.433 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0547 0.0299
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0139 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0087 0.0874 1
Brugia malayi TAR-binding protein 0.0062 0.0547 0.1463
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0087 0.0874 1
Plasmodium falciparum kinesin-5 0.0053 0.043 0.3998
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.0874 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0087 0.0874 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0057 0.0486 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0139 0.0063
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0139 0.5
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0547 0.1132
Echinococcus granulosus kinesin family 1 0.0408 0.5014 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0547 0.0299
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.0874 1
Schistosoma mansoni serine/threonine protein kinase 0.0309 0.3741 0.8489
Toxoplasma gondii kinesin motor domain-containing protein 0.0053 0.043 0.3998
Plasmodium vivax kinesin-5 0.0053 0.043 0.3998
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0547 0.0299
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.0874 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0547 0.1132
Loa Loa (eye worm) kinesin-like protein KLP2 0.0053 0.043 0.0808
Brugia malayi Protein kinase domain containing protein 0.0309 0.3741 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2668 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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