Detailed information for compound 1604845

Basic information

Technical information
  • TDR Targets ID: 1604845
  • Name: azane; 2-nitrobutane-1-sulfonic acid
  • MW: 200.213 | Formula: C4H12N2O5S
  • H donors: 2 H acceptors: 5 LogP: -3.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC([N+](=O)[O-])CS(=O)(=O)O.N
  • InChi: 1S/C4H9NO5S.H3N/c1-2-4(5(6)7)3-11(8,9)10;/h4H,2-3H2,1H3,(H,8,9,10);1H3
  • InChiKey: IAYJTCDGIDYACG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ammonia; 2-nitrobutane-1-sulfonic acid
  • 6293-53-4
  • Ammonium 2-nitrobutane-1-sulphonate
  • EINECS 228-554-0
  • 1-Butanesulfonic acid, 2-nitro-, ammonium salt
  • Butanesulfonic acid, 2-nitro-, ammonium salt
  • NSC3767
  • WLN: WSQ1Y2&NW &ZH
  • NSC 8960
  • NSC8960
  • NSC 3767

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
Echinococcus multilocularis ecdysone induced protein 78C 0.005 0.0292 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0292 0.0292
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.005 0.0292 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.005 0.0292 0.0292
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.005 0.0292 0.0292
Leishmania major fatty-acid desaturase, putative 0.0829 1 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0292 0.0292
Trypanosoma cruzi fatty acid desaturase, putative 0.0829 1 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.005 0.0292 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0292 0.0292
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0292 0.0292
Brugia malayi Nuclear hormone receptor family member nhr-31 0.005 0.0292 0.0292
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0292 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0292 0.0292
Brugia malayi nuclear hormone receptor 0.005 0.0292 0.0292
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.005 0.0292 1
Onchocerca volvulus 0.0829 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.005 0.0292 0.0292
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0829 1 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.005 0.0292 0.0292
Trypanosoma brucei fatty acid desaturase, putative 0.0829 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.005 0.0292 1
Leishmania major stearic acid desaturase, putative 0.0829 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.005 0.0292 0.0292
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0292 0.0292
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.005 0.0292 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0292 0.0292
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.0292 0.0292
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.005 0.0292 1
Onchocerca volvulus 0.0829 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.005 0.0292 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0292 0.0292
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.005 0.0292 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.005 0.0292 0.0292
Schistosoma mansoni thyroid hormone receptor 0.005 0.0292 1
Schistosoma mansoni nuclear hormone receptor 0.005 0.0292 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.005 0.0292 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0292 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.005 0.0292 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0829 1 1
Echinococcus multilocularis FTZ F1 alpha 0.005 0.0292 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 0.0292 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.005 0.0292 0.0292
Schistosoma mansoni steroid hormone receptor ad4bp 0.005 0.0292 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.005 0.0292 0.0292
Echinococcus multilocularis thyroid hormone receptor alpha 0.005 0.0292 1
Brugia malayi Steroid receptor seven-up type 2 0.005 0.0292 0.0292
Schistosoma mansoni Tr4/Tr2 (homologue) 0.005 0.0292 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.005 0.0292 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.005 0.0292 0.0292
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.005 0.0292 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0292 0.0292
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.005 0.0292 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0829 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.005 0.0292 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0292 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0292 0.0292
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0292 0.0292
Brugia malayi Nuclear hormone receptor family member nhr-40 0.005 0.0292 0.0292
Schistosoma mansoni coup transcription factor 0.005 0.0292 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.005 0.0292 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.005 0.0292 0.0292
Brugia malayi steroid hormone receptor 0.005 0.0292 0.0292
Schistosoma mansoni retinoic acid receptor RXR 0.005 0.0292 1
Echinococcus granulosus FTZ F1 alpha 0.005 0.0292 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0829 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.005 0.0292 0.0292
Plasmodium falciparum stearoyl-CoA desaturase 0.0829 1 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0292 0.0292
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0292 0.0292
Brugia malayi ecdysteroid receptor 0.005 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.005 0.0292 0.0292
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.005 0.0292 0.0292
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0292 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.005 0.0292 0.0292
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.005 0.0292 1
Brugia malayi nuclear receptor NHR-88 0.005 0.0292 0.0292
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.005 0.0292 0.0292

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) 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.

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