Detailed information for compound 1372581

Basic information

Technical information
  • TDR Targets ID: 1372581
  • Name: dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enylp ropanedioate
  • MW: 338.27 | Formula: C14H14N2O8
  • H donors: 0 H acceptors: 6 LogP: 2.42 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCC(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(C(=O)OC)C(=O)OC
  • InChi: 1S/C14H14N2O8/c1-4-7-14(12(17)23-2,13(18)24-3)10-6-5-9(15(19)20)8-11(10)16(21)22/h4-6,8H,1,7H2,2-3H3
  • InChiKey: KBKMMTLIXRIJFK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • dimethyl 2-allyl-2-(2,4-dinitrophenyl)propanedioate
  • 2-allyl-2-(2,4-dinitrophenyl)propanedioic acid dimethyl ester
  • 2-allyl-2-(2,4-dinitrophenyl)malonic acid dimethyl ester
  • dimethyl 2-(2,4-dinitrophenyl)-2-prop-2-enyl-propanedioate
  • dimethyl 2-allyl-2-(2,4-dinitrophenyl)malonate
  • 2W-0014
  • ZINC04092962
  • MLS000720610
  • SMR000336359

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Brugia malayi Carboxylesterase family protein 0.0538 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0538 1 1
Loa Loa (eye worm) hypothetical protein 0.0538 1 1
Echinococcus granulosus acetylcholinesterase 0.0538 1 1
Loa Loa (eye worm) carboxylesterase 0.0538 1 1
Echinococcus multilocularis acetylcholinesterase 0.0538 1 1
Echinococcus granulosus carboxylesterase 5A 0.0538 1 1
Echinococcus granulosus acetylcholinesterase 0.0538 1 1
Echinococcus multilocularis acetylcholinesterase 0.0538 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0538 1 1
Loa Loa (eye worm) hypothetical protein 0.0538 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0538 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 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) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 141.2538 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

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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