Detailed information for compound 1651057

Basic information

Technical information
  • TDR Targets ID: 1651057
  • Name: (2-methyl-1-nitropropan-2-yl) acetate
  • MW: 161.156 | Formula: C6H11NO4
  • H donors: 0 H acceptors: 3 LogP: 0.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)CC(OC(=O)C)(C)C
  • InChi: 1S/C6H11NO4/c1-5(8)11-6(2,3)4-7(9)10/h4H2,1-3H3
  • InChiKey: XSTGTOOLWVOPGJ-UHFFFAOYSA-N  

Network

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Synonyms

  • (1,1-dimethyl-2-nitro-ethyl) acetate
  • acetic acid (1,1-dimethyl-2-nitroethyl) ester
  • acetic acid (1,1-dimethyl-2-nitro-ethyl) ester
  • (2-methyl-1-nitro-propan-2-yl) ethanoate
  • 20867-84-9
  • NSC620110
  • Nitro-t-butyl-acetate
  • NCI60_005943
  • Nitro-tert-butyl-acetate

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 serine:threonine protein kinase 3 0.0456 1 1
Brugia malayi Protein kinase domain containing protein 0.0406 0.8868 0.8868
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0107 0.2053 1
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0107 0.2053 1
Trichomonas vaginalis STE family protein kinase 0.0209 0.4374 1
Entamoeba histolytica serine/threonine protein kinase STE20, putative 0.0107 0.2053 0.4692
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0409 0.893 0.893
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.0209 0.4374 1
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0406 0.8868 0.8868
Echinococcus multilocularis serine threonine protein kinase 0.0209 0.4374 0.4374
Echinococcus granulosus serine:threonine protein kinase 3 0.0456 1 1
Entamoeba histolytica protein kinase, putative 0.0209 0.4374 1
Plasmodium falciparum protein kinase, putative 0.0209 0.4374 1
Trichomonas vaginalis STE family protein kinase 0.0209 0.4374 1
Loa Loa (eye worm) STE/STE20/YSK protein kinase 0.0209 0.4374 0.4374
Echinococcus multilocularis myosin iiia 0.0107 0.2053 0.2053
Trichomonas vaginalis STE family protein kinase 0.0107 0.2053 0.4692
Schistosoma mansoni serine/threonine protein kinase 0.0209 0.4374 0.5745
Echinococcus granulosus serine threonine protein kinase 0.0209 0.4374 0.4374
Onchocerca volvulus 0.0017 0 0.5
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative 0.0107 0.2053 1
Loa Loa (eye worm) STE/STE20/MST protein kinase 0.0456 1 1
Leishmania major protein kinase, putative 0.0107 0.2053 1
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0017 0 0.5
Schistosoma mansoni ste20-related kinase 0.0351 0.7614 1
Entamoeba histolytica serine/threonine-protein kinase 3, putative 0.0107 0.2053 0.4692
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0406 0.8868 0.8868
Giardia lamblia Kinase, STE STE20 0.0107 0.2053 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.585 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 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 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 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 HOP-92 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 SF-539 Central Nervous System 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 MALME-3M Melanoma 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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