Detailed information for compound 1529550

Basic information

Technical information
  • TDR Targets ID: 1529550
  • Name: N,N-Dimethyl-3,4-dinitroaniline
  • MW: 211.175 | Formula: C8H9N3O4
  • H donors: 0 H acceptors: 4 LogP: 1.7 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(ccc1[N+](=O)[O-])N(C)C
  • InChi: 1S/C8H9N3O4/c1-9(2)6-3-4-7(10(12)13)8(5-6)11(14)15/h3-5H,1-2H3
  • InChiKey: WVNFNDMQVLUXPB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N,N-dimethyl-3,4-dinitro-aniline
  • (3,4-dinitrophenyl)-dimethyl-amine
  • 35998-95-9
  • Aniline, N,N-dimethyl-3,4-dinitro-
  • Benzenamine, N,N-dimethyl-3,4-dinitro-
  • ZINC04499256
  • NSC74464
  • A2271/0095720

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 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
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus semaphorin 5B 0.0077 0.2349 0.2348
Entamoeba histolytica protein kinase domain containing protein 0.0043 0.0492 0.9062
Schistosoma mansoni hypothetical protein 0.0077 0.2349 0.2874
Brugia malayi Plexin repeat family protein 0.0183 0.817 0.8169
Loa Loa (eye worm) hypothetical protein 0.0077 0.2349 0.2349
Echinococcus multilocularis plexin a4 0.0217 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0542 0.054
Echinococcus multilocularis hypothetical protein 0.0077 0.2349 0.2348
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0278 0.0276
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0472 0.0575
Schistosoma mansoni plexin 0.0183 0.817 1
Entamoeba histolytica hypothetical protein 0.0043 0.0542 1
Brugia malayi Sema domain containing protein 0.0077 0.2349 0.2348
Loa Loa (eye worm) hypothetical protein 0.0077 0.2349 0.2349
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.014 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.2349 0.2349
Loa Loa (eye worm) sema domain-containing protein 0.0077 0.2349 0.2349
Schistosoma mansoni plexin 0.0107 0.3992 0.4885
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0542 0.0661
Brugia malayi hypothetical protein 0.0043 0.0542 0.054
Brugia malayi hypothetical protein 0.0077 0.2349 0.2348
Loa Loa (eye worm) hypothetical protein 0.0034 0.0002 0.0002
Onchocerca volvulus 0.0183 0.817 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.3992 0.3992
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0542 0.054
Entamoeba histolytica hypothetical protein 0.0043 0.0542 1
Echinococcus granulosus semaphorin 1A 0.0077 0.2349 0.2348
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0278 0.0276
Echinococcus multilocularis semaphorin 5B 0.0077 0.2349 0.2348
Schistosoma mansoni hypothetical protein 0.0107 0.3992 0.4885
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.014 1
Loa Loa (eye worm) sema domain-containing protein 0.0077 0.2349 0.2349
Loa Loa (eye worm) hypothetical protein 0.0183 0.817 0.817
Loa Loa (eye worm) plexin A 0.0217 1 1
Echinococcus granulosus plexin a4 0.0217 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0077 0.2349 0.2874
Loa Loa (eye worm) hypothetical protein 0.0034 0.0002 0.0002
Brugia malayi Sema domain containing protein 0.0077 0.2349 0.2348
Loa Loa (eye worm) hypothetical protein 0.0034 0.0002 0.0002
Entamoeba histolytica tyrosin kinase, putative 0.0043 0.0492 0.9062
Loa Loa (eye worm) hypothetical protein 0.0077 0.2349 0.2349
Brugia malayi hypothetical protein 0.0077 0.2349 0.2348
Entamoeba histolytica hypothetical protein 0.0043 0.0542 1
Schistosoma mansoni hypothetical protein 0.0043 0.0542 0.0661
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0472 0.0575
Schistosoma mansoni semaphorin 5-related 0.0077 0.2349 0.2874
Loa Loa (eye worm) hypothetical protein 0.0077 0.2349 0.2349
Loa Loa (eye worm) hypothetical protein 0.0077 0.2349 0.2349
Entamoeba histolytica hypothetical protein 0.0043 0.0542 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0278 0.0278
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0278 0.0276

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) 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

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.

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