Detailed information for compound 1630292

Basic information

Technical information
  • TDR Targets ID: 1630292
  • Name: 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3- oxopropyl)-N-hydroxybenzeneamine oxide
  • MW: 375.311 | Formula: C15H22NO8P
  • H donors: 1 H acceptors: 5 LogP: 1.2 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(P(=O)(OCC)OCC)C(c1ccc(cc1)[N+](=O)[O-])O
  • InChi: 1S/C15H22NO8P/c1-4-22-15(18)14(25(21,23-5-2)24-6-3)13(17)11-7-9-12(10-8-11)16(19)20/h7-10,13-14,17H,4-6H2,1-3H3
  • InChiKey: HPXHVYAJDITCRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-diethoxyphosphoryl-3-hydroxy-3-(4-nitrophenyl)propanoate
  • ethyl 2-diethoxyphosphoryl-3-hydroxy-3-[4-(hydroxy-oxidoamino)phenyl]propanoate
  • 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxo-propyl)-N-hydroxy-benzeneamine oxide
  • ethyl 2-diethoxyphosphoryl-3-hydroxy-3-[4-(hydroxy-oxido-amino)phenyl]propanoate
  • 2-diethoxyphosphoryl-3-hydroxy-3-(4-nitrophenyl)propanoic acid ethyl ester
  • 2-diethoxyphosphoryl-3-hydroxy-3-[4-(hydroxy-oxidoamino)phenyl]propanoic acid ethyl ester
  • 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-keto-propyl)-N-hydroxy-benzeneamine oxide
  • 2-diethoxyphosphoryl-3-hydroxy-3-(4-nitrophenyl)propionic acid ethyl ester
  • 2-diethoxyphosphoryl-3-hydroxy-3-[4-(hydroxy-oxido-amino)phenyl]propionic acid ethyl ester
  • AIDS-137774
  • AIDS137774
  • Ethyl 2-(diethoxyphosphoryl)-3-hydroxy-3-(4-(hydroxy(oxido)amino)phenyl)propanoate
  • Ethyl 2-diethylphophono-3-(p-nitrophenyl)-3-hydroxy propionate
  • NSC643020
  • NCI60_014569

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
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0109 0.3887 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0102 0.3535 0.8838
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.006 0.1339 0.358
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0056 0.1146 0.2016
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0102 0.3535 0.3228
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.3073 0.7629
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0056 0.1149 0.3022
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.3535 0.8976
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.1377 0.2688
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0073 0.2033 0.5409
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0045 0.0609 0.0453
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0102 0.3535 0.3228
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.3073 0.7629
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0106 0.3733 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0093 0.3075 0.6128
Trypanosoma cruzi target of rapamycin kinase 3 0.0093 0.3075 0.2746
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0045 0.0609 0.0163
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0193 0.8225 0.8141
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0045 0.0609 0.0453
Trichomonas vaginalis PIKK family atypical protein kinase 0.0072 0.1956 0.4375
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0093 0.3044 0.7545
Trichomonas vaginalis PIKK family atypical protein kinase 0.0084 0.2612 0.6287
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0042 0.0454 0.1143
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.1377 0.2688
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.2494 0.5942
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.3073 0.7629
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.2033 0.46
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0228 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0109 0.3887 0.3597
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.2956 0.7289
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.009 0.2881 0.707
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.2496 0.5947
Loa Loa (eye worm) phosphatidylinositol 3 0.0102 0.3535 0.4897
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0045 0.0609 0.0453
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0075 0.2152 0.1779
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.2496 0.5947
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0228 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.2152 0.2981
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.2956 0.7289
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0045 0.0609 0.0163
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.2956 0.7289
Toxoplasma gondii target of rapamycin (TOR), putative 0.0091 0.2956 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0109 0.3887 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.2956 0.7289
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.2496 0.5947
Trichomonas vaginalis PIKK family atypical protein kinase 0.0063 0.1493 0.3028
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.2494 0.5942
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0228 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0045 0.0609 0.0453
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.2033 0.46
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0102 0.3535 0.8976
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.2496 0.5947
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0109 0.3887 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.2956 0.7289
Loa Loa (eye worm) hypothetical protein 0.0047 0.0687 0.0952
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0102 0.3535 0.3228
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0102 0.3535 0.3228
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0075 0.2152 0.1779
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0045 0.0609 0.0453
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0102 0.3535 0.3228
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0102 0.3535 0.9467
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0102 0.3535 0.3228
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.2494 0.5942
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.2956 0.7289
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.3073 0.7629
Trichomonas vaginalis PIKK family atypical protein kinase 0.0106 0.3733 0.9551
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0109 0.3887 0.3597
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0079 0.2345 0.5507
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0228 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.2153 0.495
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0193 0.8225 0.8141
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.2033 0.46
Entamoeba histolytica hypothetical protein 0.009 0.2881 0.707
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0045 0.0609 0.0163
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0109 0.3887 0.3597
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0109 0.3887 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.2956 0.7289
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0102 0.3535 0.8976
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0106 0.3733 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0075 0.2153 0.495
Loa Loa (eye worm) phosphatidylinositol 3 0.0174 0.7219 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0193 0.8225 0.8141
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0079 0.2345 0.5507
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0047 0.0687 0.0933
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0084 0.2603 0.2251
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.3535 0.8976
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0102 0.3535 0.9467
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.1377 0.2688
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0093 0.3075 0.8222
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0687 0.068
Giardia lamblia GTOR 0.0102 0.3535 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0045 0.0609 0.1563
Loa Loa (eye worm) phosphatidylinositol 3 0.0106 0.3733 0.5171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0084 0.2612 0.6287
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.1727 0.3708
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0102 0.3535 0.8838
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.3073 0.7629
Loa Loa (eye worm) hypothetical protein 0.0042 0.0454 0.0628
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0228 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.3535 0.8976
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.2033 0.46
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0075 0.2152 0.1779

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.778 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) -4.469 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 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 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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