Detailed information for compound 1629175

Basic information

Technical information
  • TDR Targets ID: 1629175
  • Name: 3-(2-amino-3-hydroxy-3-oxopropyl)-N-hydroxybe nzeneamine oxide
  • MW: 210.187 | Formula: C9H10N2O4
  • H donors: 2 H acceptors: 4 LogP: -1.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(Cc1cccc(c1)[N+](=O)[O-])N
  • InChi: 1S/C9H10N2O4/c10-8(9(12)13)5-6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
  • InChiKey: YTHDRUZHNYKZGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-3-(3-nitrophenyl)propanoic acid
  • 2-amino-3-[3-(hydroxy-oxidoamino)phenyl]propanoic acid
  • 3-(2-amino-3-hydroxy-3-oxo-propyl)-N-hydroxy-benzeneamine oxide
  • 2-amino-3-[3-(hydroxy-oxido-amino)phenyl]propanoic acid
  • 2-amino-3-[3-(hydroxy-oxido-amino)phenyl]propionic acid
  • 3-(2-amino-3-hydroxy-3-keto-propyl)-N-hydroxy-benzeneamine oxide
  • 2-amino-3-(3-nitrophenyl)propionic acid
  • 19883-74-0
  • 3-(hydroxy(oxido)amino)phenylalanine
  • NSC21948
  • NCI60_001825

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 conserved hypothetical protein 0.0225 0.059 0.0428
Brugia malayi Dihydrofolate reductase 0.1049 0.6477 0.6427
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1228 0.7759 0.7487
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0294 0.1083 0.0954
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0294 0.1083 0.0523
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1542 1 1
Schistosoma mansoni dihydrofolate reductase 0.1049 0.6477 0.6256
Echinococcus granulosus serine protein kinase ATM 0.0294 0.1083 0.0954
Trichomonas vaginalis PIKK family atypical protein kinase 0.0923 0.5574 0.5498
Loa Loa (eye worm) hypothetical protein 0.0327 0.132 0.1195
Trichomonas vaginalis PIKK family atypical protein kinase 0.0294 0.1083 0.0929
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0197 0.0387 0.0221
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0731 0.4204 0.35
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0401 0.1848 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1002 0.6142 0.6075
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1049 0.6477 0.5
Leishmania major phosphatidylinositol 3-kinase, putative 0.0519 0.2691 0.1034
Toxoplasma gondii target of rapamycin (TOR), putative 0.1148 0.7182 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0197 0.0387 0.0221
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1542 1 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0282 0.0999 0.0869
Brugia malayi dihydrofolate reductase family protein 0.1049 0.6477 0.6427
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0282 0.0999 0.0434
Entamoeba histolytica hypothetical protein 0.0294 0.1083 0.1083
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Loa Loa (eye worm) hypothetical protein 0.0314 0.1223 0.1097
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Entamoeba histolytica hypothetical protein 0.0177 0.0245 0.0245
Loa Loa (eye worm) phosphatidylinositol 3 0.0262 0.0857 0.0725
Trichomonas vaginalis PIKK family atypical protein kinase 0.0192 0.0353 0.0187
Loa Loa (eye worm) hypothetical protein 0.0294 0.1083 0.0954
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0225 0.059 0.0455
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0401 0.1848 0.0858
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0327 0.132 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0834 0.4941 0.4854
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0294 0.1083 0.0757
Loa Loa (eye worm) hypothetical protein 0.0192 0.0353 0.0214
Trichomonas vaginalis PIKK family atypical protein kinase 0.0834 0.4941 0.4854
Trichomonas vaginalis conserved hypothetical protein 0.0327 0.132 0.1171
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0519 0.2691 0.2424
Trichomonas vaginalis PIKK family atypical protein kinase 0.0834 0.4941 0.4854
Loa Loa (eye worm) phosphatidylinositol 3 0.1542 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0401 0.1848 0.5
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0294 0.1083 0.0954
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Trichomonas vaginalis PIKK family atypical protein kinase 0.1542 1 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0519 0.2691 0.1034
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1542 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0401 0.1848 0.155
Trichomonas vaginalis PIKK family atypical protein kinase 0.1542 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1049 0.6477 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0519 0.2691 0.2586
Trichomonas vaginalis PIKK family atypical protein kinase 0.0833 0.4932 0.4845
Trichomonas vaginalis PIKK family atypical protein kinase 0.0834 0.4941 0.4854
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0519 0.2691 0.2586
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1542 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Entamoeba histolytica protein kinase rad3, putative 0.0294 0.1083 0.1083
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0177 0.0245 0.0245
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0197 0.0387 0.0035
Trichomonas vaginalis PIKK family atypical protein kinase 0.0913 0.5509 0.5432
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0197 0.0387 0.0387
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0519 0.2691 0.1803
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1542 1 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1228 0.7759 0.7251
Trichomonas vaginalis PIKK family atypical protein kinase 0.1542 1 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1542 1 1
Brugia malayi FAT domain containing protein 0.0225 0.059 0.0455
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0519 0.2691 0.2232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0294 0.1083 0.0929
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0225 0.059 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.0833 0.4932 0.4845
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0294 0.1083 0.0954
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0197 0.0387 0.0035
Trichomonas vaginalis PIKK family atypical protein kinase 0.0913 0.5509 0.5432
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1542 1 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0519 0.2691 0.2424
Echinococcus multilocularis serine protein kinase ATM 0.0294 0.1083 0.0954
Echinococcus granulosus dihydrofolate reductase 0.1049 0.6477 0.6427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0282 0.0999 0.0869
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Trichomonas vaginalis PIKK family atypical protein kinase 0.0923 0.5574 0.5498
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1049 0.6477 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0519 0.2691 0.1803
Chlamydia trachomatis dihydrofolate reductase 0.1049 0.6477 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0294 0.1083 0.0954
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.6379 0.6317
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0294 0.1083 0.0757
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Echinococcus multilocularis dihydrofolate reductase 0.1049 0.6477 0.6427
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0401 0.1848 0.1255
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0642 0.3571 0.279
Schistosoma mansoni fkbp-rapamycin associated protein 0.0294 0.1083 0.0523
Trypanosoma cruzi target of rapamycin kinase 3 0.1228 0.7759 0.7677
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1542 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0294 0.1083 0.1083
Loa Loa (eye worm) dihydrofolate reductase 0.1049 0.6477 0.6427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1953 0.1815
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0197 0.0387 0.0248
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1542 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0197 0.0387 0.0221
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1542 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Trichomonas vaginalis conserved hypothetical protein 0.0192 0.0353 0.0187
Trichomonas vaginalis PIKK family atypical protein kinase 0.0923 0.5574 0.5498
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0519 0.2691 0.2586
Loa Loa (eye worm) hypothetical protein 0.0225 0.059 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.1317 0.8392 0.8364
Trichomonas vaginalis PIKK family atypical protein kinase 0.0833 0.4932 0.4845
Trichomonas vaginalis PIKK family atypical protein kinase 0.0294 0.1083 0.0929
Loa Loa (eye worm) phosphatidylinositol 3 0.0519 0.2691 0.2586
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1542 1 1
Giardia lamblia GTOR 0.1542 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.211 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 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 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 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 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 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 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 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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